178052
  -OEChem-04192421313D

 30 31  0     1  0  0  0  0  0999 V2000
   -0.0608    0.0935    0.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264   -1.0220    0.3627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640    0.7719   -0.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -0.1226    0.6688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3845    1.0238   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    0.9746   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009   -0.5129   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -0.8377    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -0.1186    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    0.9301    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -1.4079    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362    2.3363    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -1.6109   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407   -0.4978   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628    0.2886    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    1.9912    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.8606   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    1.4393   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    1.4841   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -0.9718   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717   -0.7333   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166   -1.9809    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -1.6469    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -1.2696   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019   -2.2822    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    2.4624    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    2.5977   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213    3.0420    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -2.6092   -0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261   -0.6024   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  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 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
178052

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
13
24
15
48
5
47
42
43
9
18
26
2
34
22
14
40
12
4
21
35
41
44
28
25
45
11
27
38
33
10
16
3
20
8
7
23
19
30
39
36
37
31
29
17
6
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.17
11 -0.15
12 0.14
13 -0.15
14 0.16
2 -0.9
22 0.36
25 0.15
29 0.15
3 -0.62
30 0.15
4 0.27
7 0.27
8 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
5 2 4 5 6 7 rings
6 3 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0002B78400000001

> <PUBCHEM_MMFF94_ENERGY>
32.8624

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18334295353437735898
12173636 292 18339916035362048501
12186901 62 18413108338416481991
12932764 1 18272373087575695538
13296908 3 16630522925609138338
13705890 14 17561087986560766174
14123260 362 17386301946923162150
14250199 8 18115034111823412828
15442244 35 18119245069796284922
15775835 57 17894349964585864124
17870717 6 18059591152177631118
18186145 218 17312818281977548570
20279233 1 16988556909947218930
20300324 65 18411984680255948220
20361792 2 14836123256119128400
20645476 183 18187358844305990195
20871999 31 18337662122851942447
21119208 17 18408039610923397574
22094290 60 18272934924963697257
22169311 14 11241966010289138244
22926399 37 17748825245742802517
23402539 116 18341041956437714037
23402655 69 18260831471195988212
23557571 272 18272940452486367476
23559900 14 18273206496305083784
23598291 2 18044650906438083266
2748010 2 18053081102933042219
3082319 5 18408324393251681882
4028521 119 18040429979972373325
474 4 17241052118882703716
528716 315 18408604794513033227
57096353 35 18334855060416750358
57812782 119 17989485221311939150
8030462 33 18260828202588550578
93112 12 18410295813368659502

> <PUBCHEM_SHAPE_MULTIPOLES>
272.28
7.83
1.76
0.92
4.01
0.6
-0.02
-0.65
-2.56
-1.06
0.04
0.26
-0.03
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
564.77

> <PUBCHEM_SHAPE_VOLUME>
156.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$