646706
  -OEChem-04262421363D

 37 39  0     0  0  0  0  0  0999 V2000
   -5.7220   -0.4707   -0.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    2.9191    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    0.8699    0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    3.5163    0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -0.9742    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530   -2.3477   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -3.4591    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456   -3.2944   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -1.9761    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718   -0.7990   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599    0.1528    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031    0.4996   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    1.4382    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    1.6115    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089   -0.0094    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -0.0961   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012   -0.0756    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    0.7051    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    2.5917    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657   -0.2515   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874   -0.2311    1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697   -0.3191   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943   -2.4167    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -2.5394   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -3.4356    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827   -4.4342    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -3.3190   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -4.1290   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   -1.8234   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -2.0644    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -0.0457   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -0.0092    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    3.7321    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130    3.0591   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -0.3189   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302   -0.2832    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0269   -0.5137   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 37  1  0  0  0  0
  2 14  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 18  3  0  0  0  0
  4 19  3  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
646706

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.53
10 -0.14
12 0.07
13 0.07
14 0.1
16 -0.15
17 -0.15
18 0.48
19 0.48
2 -0.9
20 -0.15
21 -0.15
22 0.08
3 -0.56
31 0.15
32 0.15
33 0.4
34 0.4
35 0.15
36 0.15
37 0.45
4 -0.56
5 -0.14
6 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 cation
1 2 donor
1 3 acceptor
1 4 acceptor
6 15 16 17 20 21 22 rings
6 5 10 11 12 13 14 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0009DE3200000001

> <PUBCHEM_MMFF94_ENERGY>
71.3964

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17978510836747391222
10693767 8 18130787832917190206
10906281 52 18188791499039870409
10967382 1 18410575102191218154
11471102 20 18409166614562897654
11578080 2 17170387404092165454
12011746 2 18409173225066108054
12236239 1 17703793639189300947
12553582 1 18341322331982002582
13140716 1 18194116554723839928
13836976 161 18261957452506567606
13911987 19 18262244442258521772
14223421 5 18265617571911942578
14790565 3 18338530741006493396
16945 1 18410856577315628372
1813 80 17914629249769977846
19591789 44 18121785186264017210
200 152 18272367590402548169
20028762 73 17912931870194756943
20645477 70 18335414639079592679
21197605 99 18049171265550855339
21285901 2 17894901907044437109
21421861 104 18117278047366999411
21501502 16 18194682562330121704
221490 88 18193558870020768470
2255824 54 18413673521452502590
2334 1 17834114530540210668
23402539 116 18272085049846777844
23557571 272 17167856457390373525
23558518 356 18043540403930980888
23559900 14 17978216167767543890
238 59 17829846067118221159
266924 87 18337386028868133284
2748010 2 17978797036572274928
283562 15 18412547587455297912
335352 9 18338517547346001524
3380486 145 18116453585835723643
33824 294 18409167709896070554
350125 39 18267306435342839218
352729 6 18266188416616653674
474 4 18341333387211920211
5486654 2 18338521945171102772
59755656 215 18409167696942239790
70251023 43 18124318203293539619
77492 1 17703792539698791659
81228 2 17041742206969439978
8272917 22 18411985745650450351

> <PUBCHEM_SHAPE_MULTIPOLES>
431.94
7.98
3.58
0.89
4.53
0.2
-0.01
0.42
-0.11
-2.9
0.04
0.81
0.12
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
954.72

> <PUBCHEM_SHAPE_VOLUME>
228.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$