9811704
  -OEChem-07012623213D

 87 89  0     1  0  0  0  0  0999 V2000
    1.3688   -0.9947   -0.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -0.9571    0.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523   -0.0192   -1.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -3.2650    1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    0.1054    1.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905    0.0964    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -3.3224    0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    2.5382    0.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7479   -2.7057    0.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6294    0.7670    2.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1345    2.7441   -0.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523    2.1718   -1.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9518   -0.3704   -1.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8903    1.1283   -1.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4812    3.2262   -0.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2712    1.0241    1.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841    4.0769    1.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9774   -0.9576    0.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -0.0016   -0.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -1.4038   -0.1894 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2876   -1.8401    1.2194 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6085   -1.5360   -1.2386 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9040   -1.2989    1.5884 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8991   -1.5479    0.4619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3365   -1.1681   -0.1755 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5225    0.1012    0.4105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4636   -2.0013    0.4378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8612    0.1764   -0.6975 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7441    1.4826    1.0633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6563   -2.0745   -0.5136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0674   -0.6880   -1.0118 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2231    1.7052    1.4067 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4208   -2.9643   -1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5683   -0.2400   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1397    1.5404    0.1800 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7411    0.4078   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882    0.9559   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6571    0.9790   -0.5454 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7404    0.0246   -1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0176    0.2681   -0.6505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6435    2.2566    0.3068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6924   -0.1414    0.6654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2639    2.8887    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7948   -1.1666    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531   -2.0494   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986   -1.5269    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772   -0.9357   -2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -1.7667    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -2.6260    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.7394   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.6303    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145    0.5513    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -1.6063    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977    0.7968    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    1.5263    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828   -2.7038   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828   -0.8630   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451    2.7111    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -3.3269   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -2.9942   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533   -3.6703   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689   -1.0691   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1678    1.3763    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    1.1982   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    0.4003   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394   -3.5948    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051    0.2404    2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3620    1.2897   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -3.7016   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302    3.3755    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9391    0.8760   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3840   -0.8054   -2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4942   -2.7282   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8868   -0.6382   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0452    2.0747    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5447    0.9801    2.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639    3.4580   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    2.6510   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9683   -0.5622    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454    3.1645   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787    2.2222    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5763   -0.5921   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7158    0.6406   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4808    4.0254    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4659   -2.1525    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8670    1.4220    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925    4.4570    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 28  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  1  0  0  0  0
  4 66  1  0  0  0  0
  5 23  1  0  0  0  0
  5 67  1  0  0  0  0
  6 31  1  0  0  0  0
  6 38  1  0  0  0  0
  7 27  1  0  0  0  0
  7 69  1  0  0  0  0
  8 29  1  0  0  0  0
  8 70  1  0  0  0  0
  9 30  1  0  0  0  0
  9 73  1  0  0  0  0
 10 32  1  0  0  0  0
 10 76  1  0  0  0  0
 11 35  1  0  0  0  0
 11 77  1  0  0  0  0
 12 37  1  0  0  0  0
 12 78  1  0  0  0  0
 13 39  1  0  0  0  0
 13 82  1  0  0  0  0
 14 40  1  0  0  0  0
 14 83  1  0  0  0  0
 15 41  1  0  0  0  0
 15 84  1  0  0  0  0
 16 42  1  0  0  0  0
 16 86  1  0  0  0  0
 17 43  1  0  0  0  0
 17 87  1  0  0  0  0
 18 44  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 33  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 50  1  0  0  0  0
 26 29  1  0  0  0  0
 26 34  1  0  0  0  0
 26 51  1  0  0  0  0
 27 30  1  0  0  0  0
 27 53  1  0  0  0  0
 28 37  1  0  0  0  0
 28 54  1  0  0  0  0
 29 32  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 35  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 36  2  0  0  0  0
 34 62  1  0  0  0  0
 35 36  1  0  0  0  0
 35 63  1  0  0  0  0
 36 39  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 68  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 40 42  1  0  0  0  0
 40 74  1  0  0  0  0
 41 43  1  0  0  0  0
 41 75  1  0  0  0  0
 42 44  1  0  0  0  0
 42 79  1  0  0  0  0
 43 80  1  0  0  0  0
 43 81  1  0  0  0  0
 44 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9811704

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
24
19
7
23
20
17
18
16
21
12
14
4
22
11
2
13
3
6
8
5
15
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
59
1 -0.56
10 -0.68
11 -0.68
12 -0.68
13 -0.68
14 -0.68
15 -0.68
16 -0.68
17 -0.68
18 -0.57
19 -0.9
2 -0.56
20 0.27
21 0.28
22 0.28
23 0.28
24 0.56
25 0.28
26 0.41
27 0.28
28 0.28
29 0.28
3 -0.56
30 0.28
31 0.56
32 0.28
34 -0.29
35 0.42
36 -0.28
37 0.28
38 0.28
39 0.42
4 -0.68
40 0.28
41 0.28
42 0.34
43 0.28
44 0.45
5 -0.68
52 0.36
6 -0.56
62 0.15
66 0.4
67 0.4
69 0.4
7 -0.68
70 0.4
73 0.4
76 0.4
77 0.4
78 0.4
8 -0.68
82 0.4
83 0.4
84 0.4
85 0.06
86 0.4
87 0.4
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
16.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
36
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 12 donor
1 13 acceptor
1 13 donor
1 14 acceptor
1 14 donor
1 15 acceptor
1 15 donor
1 16 acceptor
1 16 donor
1 17 acceptor
1 17 donor
1 18 acceptor
1 19 cation
1 19 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 20 21 22 23 24 rings
6 26 29 32 34 35 36 rings
6 3 25 27 28 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
18

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0095B6F800000001

> <PUBCHEM_MMFF94_ENERGY>
113.836

> <PUBCHEM_FEATURE_SELFOVERLAP>
182.937

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16008748009354372182
12120059 9 13262402168274620193
14040222 383 18114468941107914890
14118638 360 18338234869361813793
14294032 229 17968094175618566548
14394314 77 18336830780456302893
14664723 55 18334584555398553780
15289351 153 18341326700744237056
15392192 104 15068623795371130762
16112460 7 18260825956204636227
17686467 74 18187365446282361597
21033648 29 18200297949408766088
21792961 116 17632865196343645162
23576562 1 17345175899728648837
24771293 8 18333733490470068509
25269216 80 17702650181931686647
3918712 181 18267578014821213473
4093350 32 18059857247040166862
4098825 35 18201720592341919918
4173938 188 17023191565446256993
44280117 145 18196652024274835462
4616759 239 18041277755525499755
5776283 40 18341891922234659913
59682541 35 17095525114568323113
6126387 218 8070034354913735111
9962374 69 8430303611508847242

> <PUBCHEM_SHAPE_MULTIPOLES>
794.87
30.81
3.5
1.63
4.05
1.01
0.04
14.13
0.24
-2.13
0.53
1.76
-0.02
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1632.985

> <PUBCHEM_SHAPE_VOLUME>
448

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
