9651
  -OEChem-05052418483D

 42 45  0     1  0  0  0  0  0999 V2000
   -1.6725    0.0324    0.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431   -1.9103   -0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    2.8183    0.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833   -0.2391   -0.1336 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.3678   -1.1090    0.1847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8400   -1.1236    1.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4182    0.3718   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -1.6815    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812   -2.4007    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -1.8334   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865    0.9391    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -1.5775    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218    1.1578   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -2.7293   -0.3227 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7203    0.5769   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -2.5335   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    2.2862    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629    2.5331   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    3.0899   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    0.4715    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    2.8610   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -1.0039    2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477   -2.7462    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -1.2097    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -2.2881    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -3.2361    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800   -1.7588   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6984   -2.1497    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -2.1063   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801   -3.7701   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207    0.0035   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    1.3933   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -2.9892   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    3.1897   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    4.1572   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    0.7407    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    1.3917    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5555   -0.1363    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -2.1943   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481    1.8498   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    3.4751   -1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694    3.3108    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 39  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  2  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9651

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 -0.29
11 0.08
12 0.27
13 -0.14
14 0.42
15 0.41
16 -0.29
17 0.08
18 -0.15
19 -0.15
2 -0.68
20 0.27
21 0.28
27 0.15
3 -0.36
33 0.15
34 0.15
35 0.15
39 0.4
4 -0.81
5 0.28
6 0.28
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
5 1 5 6 7 11 rings
6 5 6 9 10 14 16 rings
6 7 11 13 17 18 19 rings
7 4 5 7 8 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000025B300000001

> <PUBCHEM_MMFF94_ENERGY>
72.2539

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.079

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18338807804839774846
10871710 139 18191323756455780332
10967382 1 17903081031787568224
11578080 2 17559667528721767305
116883 192 18340771541101952423
12011746 2 17757842121785701702
12035758 1 17621047460621736746
12553582 1 18120953942598923370
12788726 201 18336265759752521336
13004483 165 18268124600600752658
13140716 1 18122074349105483761
13965767 371 17841472285684675026
14790565 3 16965793983011765937
16752209 62 18411146852479914302
16945 1 18262817253356361066
17492 54 18262228903256761757
19591789 44 17833552297255380183
20511035 2 18045799891994289842
21041028 32 18192152818002862667
21197605 99 18265920024653893297
21524375 3 17905327329927365610
22112679 90 17984436396834571514
22182313 1 18051719666850998523
2334 1 17762071229678807241
23388829 49 18194680591119221104
23419403 2 17541612474273621180
23557571 272 18343863329687943114
23559900 14 18269284474468592036
238 59 17036388706307640484
2748010 2 17904509331888853265
3060560 45 17689717458964545903
34934 24 18335984246110516480
352729 6 18194975036459426281
6338986 31 18196369445079422926
6438718 38 18131354107243012295
81228 2 18408882949374386530
84936 31 16261204395605740606

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
4.69
4.19
1.17
2.1
1.74
-0.03
-0.01
0.24
-3.39
-0.49
0.04
-0.46
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
899.375

> <PUBCHEM_SHAPE_VOLUME>
218.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$