212480
  -OEChem-04272401013D

 37 37  0     1  0  0  0  0  0999 V2000
   -0.6674    2.4047   -0.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -1.7024    0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -0.3528    0.1691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -0.6253   -0.2092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5319   -0.1097    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    0.1402    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -2.1277   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335    1.3845   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971   -0.8959    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033   -0.6821    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    0.5650   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    1.5982   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057   -0.7264   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    0.8117   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631    3.2614    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.9433    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530   -0.0894   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154   -0.8127    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357    0.8140    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022   -2.4717   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376   -2.7126    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886   -2.3893   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -1.8391    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -0.8576    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    2.5734   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987   -0.3173   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7858   -0.3002   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9387   -1.8092   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    1.8364   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    0.6557   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136    0.1352   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    3.8015    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321    2.7013    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    3.9881    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -2.8488    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -3.6392    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -3.3795    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
212480

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
10
36
49
11
54
60
70
6
35
29
69
8
61
39
33
40
18
41
16
51
59
62
63
64
9
68
38
32
2
55
25
67
26
17
28
14
52
56
57
43
22
53
13
27
12
66
23
50
3
24
30
65
7
34
47
5
48
1
37
58
45
4
44
46
21
20
31
42
19
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 -0.14
12 -0.15
13 0.27
14 0.14
15 0.28
16 0.28
2 -0.36
23 0.15
24 0.36
25 0.15
3 -0.9
4 0.27
5 0.14
6 -0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00033E000000000A

> <PUBCHEM_MMFF94_ENERGY>
56.9692

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18188772717305854908
10967382 1 18409450318712206410
11471102 20 18333448772107116790
11578080 2 17916563372433038425
116883 192 18198345048383777303
12202030 40 16700911370838725654
12293681 160 18051716608877365428
12553582 1 18413112774848952571
13083527 12 18263341656474400490
13140716 1 18120948458168247368
13583140 156 13901348062477104207
14576447 43 18269832176444522343
14617773 55 18267594519704870280
14993402 34 18272374217199547503
15442244 35 18193278489996584480
15757776 16 18340488962482280838
16945 1 18262817249425468456
18410436 195 18201996668407868801
18619055 16 18408600366307000479
200 152 18410292514759897284
20645477 70 18333166159260023835
20711985 365 18265894648995155403
21501502 16 18192722150493866176
221357 26 18335968828006372213
221490 88 17905613559528162539
23388829 49 18409174320188076236
23402539 116 18059859463211532293
23402655 69 18334290989961947125
23419403 2 17466171558476697984
23526113 38 17967530198988041483
23557571 272 18059008376982114802
23559900 14 18195822984344721628
23598291 2 18119823417070364166
23622692 118 18267019454076059142
25 1 18114178696082363731
25147074 1 18117289064575310872
2748010 2 16027609774872938084
2871803 45 18410017641332465628
34934 24 18341608269366371670
352729 6 17837213675445408689
394222 165 17242733341097775864
4072396 5 18115291389365574632
6338986 31 18411129217091125506
6992083 37 17687754839583834392
7164475 11 18265612087291680628
7364860 26 17912078657950590113
7832392 63 18270116958656456647
81228 2 18262800631701141464

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
6.57
3.08
0.93
4.82
0.76
-0.01
-2.93
2.21
-0.96
-0.8
0.05
0.12
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.776

> <PUBCHEM_SHAPE_VOLUME>
186.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$