6708864
  -OEChem-05112411213D

 30 32  0     0  0  0  0  0  0999 V2000
   -4.5710   -0.9623   -0.0366 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949   -2.2784    0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -1.7094    0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -1.6607   -0.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -0.4363    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374   -0.0331    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -0.3335   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073    0.4506    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    0.1504   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -1.0727    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    1.3640   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    0.7554   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162   -0.5630    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    1.7327   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    1.4599    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    1.2969   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399    1.5419    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7299    0.2977   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    1.5277    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -2.5503   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -2.4282    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636    2.1462   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   -1.3027    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    2.7862   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704    2.3279    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492    1.9237    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5205    0.4970   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444    1.9012   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018    2.4665    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7862    0.0683   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6708864

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 0.54
11 -0.15
12 -0.14
13 -0.14
14 -0.15
15 -0.15
16 0.14
17 -0.15
18 -0.11
19 0.15
2 -0.57
20 0.4
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.5
30 0.15
4 -0.5
5 0.1
6 0.01
7 0.15
8 -0.15
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
19

> <PUBCHEM_CONFORMER_ID>
00665E8000000001

> <PUBCHEM_MMFF94_ENERGY>
67.4641

> <PUBCHEM_FEATURE_SELFOVERLAP>
32.12

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18260268555438800712
10411042 1 17762056537118758386
10595046 47 18341891901007378663
11089746 13 17917986200756348552
11471102 20 18411700976486376150
12107183 9 17691407408637124921
12236239 1 17989205932447260333
12403259 415 18042123172445435293
12916748 109 18412832369498342713
13167823 11 18341610413056485207
13785724 45 17618783557237088650
14251764 18 18259978302266206072
14252887 29 12829483719227639392
14341114 176 18409737227286672729
14528608 73 18341612637358602893
15048467 5 18408886261132184284
15188451 53 15792024441056406897
15196674 1 18410856546760162439
17834072 33 18342173379978447743
18186145 218 18260261919846028399
200 152 18060700602069442737
20281389 69 18260263066803269564
20645477 56 18335700563642090669
20645477 70 18272091543974823902
21267235 1 18411708672635474774
212847 35 18342173349781970464
21421861 104 17822842066828446562
21652331 79 18408322164285377413
23402539 116 18273209820161540349
23402655 69 18272367572600206436
23559900 14 18271525295523546094
245318 6 17027141139293205596
2916195 48 18342733061293302752
293599 30 18411420626638233172
300161 21 18334851710764057445
3004659 81 18336830802041032142
335352 9 18410575077022866454
34797466 226 17560807662160888133
34934 24 18412822504095568350
351380 180 18409166610642730089
3545911 37 18411420626385110049
4047638 21 18407761434908766562
4072396 5 18411688882306896386
4073 2 18041005071677255203
4214541 1 18410855464908503717
4325135 7 18271523182868622143
4340502 62 17022905639971031754
474 4 18041282157297375180
495365 180 17489576901172645712
4990 188 18060707181896023983
5104073 3 18334860481076831171
542803 24 18060702779702543613
543358 83 18412547578864856370
59755656 215 18341057346154679902
59755656 520 17749104521469930723
602551 16 15864650460339878193
633830 44 18339920416387212423
69090 78 18411134749246379535
77779 3 18410856547256067075
8272917 22 18342460292315566814
9709674 26 18411144640371848671

> <PUBCHEM_SHAPE_MULTIPOLES>
358.45
12.86
1.91
0.61
3.68
0.3
0
-4.86
-0.02
-0.52
0.01
0.03
-0.02
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.653

> <PUBCHEM_SHAPE_VOLUME>
198

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$