11954310
  -OEChem-07012622343D

 77 80  0     1  0  0  0  0  0999 V2000
    1.0768    2.6782    0.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7569   -1.2646   -0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    3.6480   -1.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    0.3797   -1.0097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8830    1.1550    0.1433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5329   -0.6842   -0.5141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6636    0.0215    0.3112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9816    1.8980    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    2.0613   -0.6743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3689   -0.0442   -1.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687    0.9337    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526   -0.9973    0.8180 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6218    1.1283   -1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -1.4885   -1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    0.2743    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1619   -2.4980   -1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2316   -1.8097   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031   -1.9638    1.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9077   -0.2537    1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5159   -1.8870   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1875   -0.3260    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5829   -1.1694   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    3.4560   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    4.0655    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916    3.0221    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    2.1314    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968    1.0771    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894    0.1647    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9498   -0.9082    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7376   -1.8707   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4775   -2.9584    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2207   -3.8789   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5398   -4.0924   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    1.0914   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992   -1.3921    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751    0.7058   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570    2.6448    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549    2.4520    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    2.8531   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -0.9695   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -0.2113   -2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569    0.3242    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599    1.5451    1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    1.6507   -2.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244    0.7586   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -0.8074   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290   -2.0263   -2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -0.4879    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544   -0.2480    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    0.8916    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -3.2755   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870   -3.0093   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9458   -2.7294    2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026   -2.4915    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495   -1.4412    2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6844    0.3617    2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197   -2.4629   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9631    0.2182    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    4.7057    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    4.7187   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    2.3961    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666    3.5390    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471    1.6254   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3003    2.7509   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    0.4729    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822    1.5718    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057   -0.3173   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8971    0.7621   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2391   -1.4860    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6406   -0.4238    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578   -1.2943   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0464   -2.3393   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7575   -3.5505    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1602   -2.4927    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6404   -4.4127   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0168   -4.7777   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1635   -3.5921    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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 10  1  0  0  0  0
  4 34  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 36  1  0  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 13  1  0  0  0  0
  9 39  1  0  0  0  0
 10 13  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 20  2  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  2  0  0  0  0
 19 56  1  0  0  0  0
 20 22  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 58  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 27  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 30  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 32  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 33  2  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11954310

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
46
33
37
29
54
27
36
25
23
51
44
40
28
16
11
4
45
49
38
50
31
18
48
53
35
12
22
15
32
47
8
41
34
20
6
13
5
52
43
24
21
14
17
1
3
9
42
39
30
7
19
10
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
12 0.28
16 0.14
17 -0.28
19 -0.29
2 -0.57
20 -0.14
21 -0.14
22 0.54
23 0.66
24 0.06
3 -0.57
31 0.14
32 -0.29
33 -0.3
56 0.15
57 0.15
58 0.15
75 0.15
76 0.15
77 0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 33 hydrophobe
5 4 5 9 10 13 rings
6 12 17 19 20 21 22 rings
6 4 5 6 7 8 11 rings
6 6 7 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00B6688600000002

> <PUBCHEM_MMFF94_ENERGY>
72.9174

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10533779 1 9511167531507172370
10930396 42 14979950354874121043
11059845 2 17772766978537207128
11135609 201 11240000040396183452
11181472 205 18261397809969277573
117089 54 18337113368108358154
11719270 70 17346048886608102421
11761917 87 18187941598416515179
12236239 1 18124312963965837601
12422481 6 17846227699308341781
13383665 225 14996828919977001775
13533116 47 18265894842528010864
13914758 101 18337388348962745689
13947947 140 18335981949095005486
14347424 109 18130505353060472024
14359421 15 17749103345498413210
15064986 96 17202766974038319622
15152005 77 18201153244590563966
15684393 108 18259707809784797926
16120349 189 9439108872390493632
18393751 57 12175623967079558572
19246450 95 17985841332177156248
19841028 212 18408880755305754178
20609170 114 12462696578466155037
21057603 238 17968649429069188799
21130935 74 18196370544775686643
21682296 61 18335700567831666976
23569914 2 13684352807048346194
23569917 315 18263085578146642323
23569943 247 18410576175622423626
34797466 226 15792287236788466860
3504750 166 18201996638242669429
393628 179 11242269476279938694
3991529 202 18342177756602961424
474113 269 18413100671752159261
513202 73 18334288781990833877
5265222 85 11386364859691873961
5372103 7 8790878589352704010
54039377 194 18339082593665781014
57303763 176 18269833122276713901
5776283 40 10809639116606894430
57816373 69 18337949108081776504

> <PUBCHEM_SHAPE_MULTIPOLES>
661.52
27.62
4.89
1.59
48.12
1.19
-0.21
-40.78
4.83
13.21
-0.57
-1.44
0.13
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1370.096

> <PUBCHEM_SHAPE_VOLUME>
374.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
