98570
  -OEChem-03252317223D

 50 53  0     1  0  0  0  0  0999 V2000
    5.9670   -0.4469   -0.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926    1.8643   -0.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -1.4300    0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    0.6422    2.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7432    0.8133   -0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -1.5890   -0.8038 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6886   -2.5921   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354   -2.1348    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -1.4196    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.0012    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725   -0.1206   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    1.1606   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    0.3641    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    1.4046   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    0.7790    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004   -1.3241    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794   -0.2155    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102    1.3869    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -1.9463   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   -0.2996   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    1.0182   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    2.2928   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    0.9190   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009    2.1746   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551    0.9288   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871   -1.9068    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3941    0.6780   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -2.8367   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -3.5250   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -2.9975    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -1.8818    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492   -1.4252    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418   -2.3020    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680    1.0600   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    2.4815   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -2.3573    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225    2.4325    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667   -1.1841   -2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -2.9118   -2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -1.9992   -2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806    3.2890   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164    3.0679   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796    1.0612   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1988    1.1509   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -1.9080    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557   -2.9331    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2651   -1.2945    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0516   -0.2244   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104    1.5597   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4697    0.5926   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 17  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  2  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 23  2  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
98570

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.14
11 -0.14
12 -0.14
13 0.09
14 0.2
15 0.42
16 -0.15
17 0.08
18 -0.15
19 0.27
2 -0.36
20 0.08
21 0.08
22 -0.15
23 0.08
24 -0.15
25 0.56
26 0.28
27 0.28
3 -0.36
36 0.15
37 0.15
4 -0.57
41 0.15
42 0.15
5 -0.36
6 -0.81
7 0.27
8 0.14
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
5 1 2 20 21 25 rings
6 10 13 16 18 20 21 rings
6 11 12 17 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
0001810A00000007

> <PUBCHEM_MMFF94_ENERGY>
109.1551

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.832

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18201991115405226945
10616163 171 18410573968356736451
10759866 29 18336825286765071082
10906281 52 18270970021251325365
11488393 25 17773051756132654470
11578080 2 16807275918318300911
12011746 2 18342171163938768973
12107183 9 17542780911072249185
12166972 35 10735872893835281466
12236239 1 17822010934653257460
12467345 10 18334298686332630804
12788726 201 17631737045573370384
12838862 33 18339060658634927372
14251751 93 18413385445253320414
14341114 176 18259991444190937475
14341114 328 17894345557907181730
14617045 38 18411983542521917201
14790565 3 18411986853583486888
14840074 17 18343577435274398445
15131766 46 16516824743753914100
15183329 4 18411422783023006652
15196674 1 18409449176482942834
16752209 62 17345750781180203480
1813 80 14476966692464699848
221357 26 18273492355979524064
23227448 37 18339363067055119422
23559900 14 18336539516963924385
23569943 247 15122130342798265390
3004659 81 18410576142201031750
345986 75 11239449125236414812
350125 39 18411419518267859929
4073 2 17894638066850191218
4340502 62 17022906726571318850
474 4 17458352948466209612
5104073 3 18408884010416100936
5265222 85 18199758106247645700
59755656 215 18335981987100247541
59755656 520 17240199963333419946
9709674 26 18267867173256526539

> <PUBCHEM_SHAPE_MULTIPOLES>
521.32
13.35
2.55
1.21
2.4
0.6
0.06
-4.32
2.82
-0.67
0.14
-0.49
0.44
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1135.991

> <PUBCHEM_SHAPE_VOLUME>
283.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$