930984
  -OEChem-04262415213D

 30 32  0     0  0  0  0  0  0999 V2000
   -1.6867    2.3458    0.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -1.3803   -0.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    0.1987    0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -0.5821    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -0.7449    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    0.0168   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -0.1238   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -1.9427    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -2.1055    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -2.7043    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876    1.5437    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924   -0.2788   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731    0.4288    1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211   -0.0782   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    1.9313    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283    0.8548   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    1.0273    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    0.5204   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    1.0730   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    1.0690   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298   -2.4357    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -2.7135    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -3.7623    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    0.4017    2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274   -0.5041   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702    2.9251    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5618    0.7971   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    1.4577    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    0.5561   -2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9959    1.5390   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
930984

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.15
11 0.62
12 0.62
13 -0.15
14 -0.15
15 -0.14
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.24
30 0.15
4 0.12
6 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
000E34A800000001

> <PUBCHEM_MMFF94_ENERGY>
61.6366

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17616815873799804235
10498660 4 18412542080985314897
10646746 165 18412824694518235912
10670039 82 18188783755794065492
11370993 144 13118268279246310598
11543360 7 16702295771683755852
11725454 13 17273385436141243098
12236239 1 17603581967848963816
12390115 104 18271540706119093809
12788726 201 17389960181229097122
12892183 10 13839982200943152820
12916748 109 18410296938365254466
13402501 40 17987785441056131840
13675066 3 12685092583418031493
13828863 39 13336744637411189942
14739800 52 18121205748675445872
14767858 380 18337095874500814271
14790565 3 17696477283019450297
15342168 16 18040723528355191845
1741750 31 18335424581907647634
1798214 55 18335985289735042508
1813 80 12247680491274491130
18186145 218 17917998265002725242
18222031 100 9007049154435038649
20300324 65 18201720669408575533
204376 136 18186522094197144443
20510252 161 18339089314155430410
20645477 70 16845307033749416310
21524375 3 18335136462579710722
2255824 54 17973161729762977115
22950370 63 10519985993339668660
23366157 5 17970627376877767666
23402539 116 18341041995361373596
235170 7 16988850466445543692
23557571 272 18059579147369400951
23559900 14 18343025484853391590
26918003 58 12973877131106020420
3268164 11 18342166791498707085
341906 21 18337102454068840952
34934 24 18341604872817484253
350125 39 18046063761942148244
351380 180 18272365391289816800
4028521 119 18343584035942831900
4340502 62 16878229675933587145
469060 322 18189356700246777747
474 4 18040439854043995271
495365 180 17846492626546011850
4990 188 17918277536961802390
5104073 3 18189901912037962185
5281201 14 17418102013906474076
5486654 2 18335985363388101807
57096353 35 18341319021126596575
633830 44 18341612560059741255
67856867 119 18264477399845041675
7364860 26 18125436402239384098
7808743 9 18261960768722921508
84936 182 18269553828066534978
8863177 126 12606247773555121261
9981440 41 18333729121871403643

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
9.82
2.33
1.04
2.55
0.86
0.15
-5.46
1.92
-1.45
-0.53
0.93
-0.11
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.862

> <PUBCHEM_SHAPE_VOLUME>
197.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$