659170
  -OEChem-05042418593D

 39 40  0     0  0  0  0  0  0999 V2000
   -1.3340    2.3470    0.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -3.3887    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878   -1.2444    0.7140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -3.2876   -0.8083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459    1.5805    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    0.4117   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -0.2991   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    0.6176    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768    2.0757   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374    0.1214    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374    0.9217    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561    2.5414   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    1.0592    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    1.1680   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662   -1.6328   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207   -2.1784    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    1.8972   -1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948   -0.1662   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960   -2.5445   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546    0.7942   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -0.2618   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472    2.7343    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    2.3722   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583    0.4200    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    1.8861    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684    3.3794   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    2.9818   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521    2.0358   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450    0.4211    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025    1.8883    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823    0.4856    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408    1.7869    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -1.5899    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    1.2948   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151    2.1403   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    2.8442   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -0.7463    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -0.7796   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    0.0159   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 16  2  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4 19  3  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
659170

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 -0.03
11 0.14
15 0.08
16 0.62
19 0.49
2 -0.57
3 -0.54
33 0.37
4 -0.56
5 0.28
6 0.14
7 -0.14
8 -0.14
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_CONFORMER_ID>
000A0EE200000001

> <PUBCHEM_MMFF94_ENERGY>
48.2395

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.624

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18266177416868084355
10967382 1 18194957444278585144
1100329 8 18196940096347004169
116883 192 18053667155299543678
12173636 292 18337107972817057804
12553582 1 17762062442365675518
12592029 89 18263094227212711400
12788726 201 18120935272439183258
13027679 85 17399523814612356007
13140716 1 18337662053742114786
13583140 156 16950554450548283225
14790565 3 18120104033285880045
15279307 12 18410291376313936890
15309172 13 18339086994894371257
16752209 62 18265321992315606774
16945 1 18268133284707698384
17134986 127 18335139739782143540
19591789 44 18411708655445179595
20261772 1 18267602358320612747
20510252 161 18125151882146119984
20600515 1 17180206386351690256
20645476 183 18335981974015125997
20645477 70 17903349317563531349
20671657 1 18267016151082502842
20739085 24 17476091120163933586
20871999 31 18268155438529020828
21029758 11 17764017369533897447
21041028 32 17689733264882597371
21160774 45 18410849993236304213
21524375 3 18412267198709069824
2255824 54 17835237844560080585
22802520 49 18059576935946527044
2334 1 18337663234773731234
23419403 2 17047458791139428627
23557571 272 18055921146026902944
23558518 356 18189616206296944066
23559900 14 17688580572932494577
2748010 2 17257632436238578738
3060560 45 18189900807983693572
458136 41 18266478519581405521
7164475 11 18266177421326257524
7364860 26 17978791207900773112
81228 2 18050564341817243312
8272917 22 17908422451213214909

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
5.77
3.73
1.06
3.02
2.75
-0.02
-2.98
0.8
-2.38
0.42
-0.01
-0.21
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.612

> <PUBCHEM_SHAPE_VOLUME>
207.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$