9416
  -OEChem-07012622323D

 69 72  0     1  0  0  0  0  0999 V2000
   -2.6006    0.0682   -0.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1373    0.7526    1.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082   -1.2945    1.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261   -1.1528    0.1424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1423   -0.0230   -0.2570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2333   -0.9545   -0.4292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8074    0.3954    0.1058 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2782    0.6751   -0.3915 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3886    1.2885    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268    1.5776   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -0.5525    0.4017 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0541   -2.4231   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -2.1120   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118   -2.0633    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459   -0.5666   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473    0.1436   -1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.8930   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    1.8840    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251    1.0087   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536    2.0297    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730   -0.5306    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325    0.7530    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918   -0.3991    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365    0.3854   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3002   -0.0069    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4471    0.7913   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8002    0.3576    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9482    1.1330   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2920    0.7283    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275   -1.1518    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767   -0.9252   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673    0.2813    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833    1.2365    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632    2.1275    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758    2.4663    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083    1.8477   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -0.3950    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -2.6874   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849   -3.2803    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -2.2195    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753   -3.0568   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -2.3318   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -2.6353    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830    0.3616   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    0.9726   -1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751   -0.7505   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2027   -2.7284   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497   -1.9292   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841    1.7717    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    2.8208    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136    0.2558   -2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    1.9757   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3564    1.0652   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6723    2.2807   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6816    2.8336    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523   -1.4324    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561    1.4492   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263    0.2158   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995    0.1441    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4669   -1.0788    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4405    0.6461   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2939    1.8613   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8106    0.5188    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9438   -0.7167    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8017    2.2090   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9565    0.9541   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3277    0.9267    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0986    1.2941   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4842   -0.3375    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 22  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 22  1  0  0  0  0
 21 56  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 26  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 29  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9416

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
11 0.28
15 -0.28
17 0.14
2 -0.57
20 0.06
21 -0.14
22 0.49
23 0.66
24 0.06
3 -0.57
56 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 29 hydrophobe
1 3 acceptor
5 24 25 26 27 28 hydrophobe
5 4 5 11 12 14 rings
6 4 5 6 7 9 10 rings
6 6 7 8 13 15 17 rings
6 8 15 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000024C800000001

> <PUBCHEM_MMFF94_ENERGY>
69.1675

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.693

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967253121662403920
10299344 5 11746939789762906777
11135609 127 18340203119682858580
12089408 11 13118291374266584363
12236239 1 17632577149549825286
12838862 33 18341316855824905624
14117953 113 18412552020430870116
14170010 4 18333455331134016653
14251764 46 18187083949582595769
15131766 46 16155985947739008012
15142383 8 18040433300440892212
15510794 2 18187087265772277899
15840311 113 18411141320525062079
16120349 18 18342735230536630161
1818759 1 9583516530438232669
20105231 36 10881393214895972808
20157964 124 18343586222223831382
20812841 46 18334008368577453058
21033648 29 18261949760505061513
21057603 238 15649282336534963434
21150785 3 15267342933166590337
21403212 168 18407757036630302971
21792934 111 18410288095512836992
22224240 67 18260829298243359523
23559900 14 18342741867131066260
246663 6 8790886294049142873
335352 9 18412269428630754534
3633792 109 18273218568867393603
395649 100 18335698400192643543
4073 2 18041286551819449107
4340502 62 18334013900210551614
5104073 3 18336273349081261098
67123 10 18342457042074524895

> <PUBCHEM_SHAPE_MULTIPOLES>
579.2
27.98
2.02
1.03
76.34
0.63
-0.32
-13.65
4.34
-2.39
0.04
-0.85
-0.14
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1207.227

> <PUBCHEM_SHAPE_VOLUME>
326

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
