2683
  -OEChem-11122201583D

 60 60  0     0  0  0  0  0  0999 V2000
   -7.4837    0.2091    0.2348 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.0639   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3359    0.6995    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    0.6011    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    0.0536   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.1998   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179    0.8487    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4478    0.4068    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    0.1410   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6610   -0.4337   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394    0.9167    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9610    0.1802    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0427    0.1930    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2069   -0.6363   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2488    0.9491    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5085   -0.0117    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7143   -0.8530   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9420   -0.7111    1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1042    0.4831   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0985   -1.4202    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2645   -0.1956   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7635   -1.1565   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -0.1609   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -1.0813    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    1.7075   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700    0.8306    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    1.6192   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103    0.6845    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -0.0630   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377   -0.9560    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402   -1.2230    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964   -0.2764   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    0.9764    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    1.8507   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420    0.5225    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429    1.4140   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894    0.0292   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -0.8682    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7039   -0.5122   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522   -1.4510    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    1.0439    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7496    1.9199   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9003    0.2784    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0697    1.1945   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220   -0.8206    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1332    0.0806   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041   -1.6458    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2594   -0.7489   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2033    1.0560    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3245    1.9555    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4737    0.0883    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6217    0.9962   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6450   -1.8590    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7937   -0.9448   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6345   -0.3901    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3767   -0.8733    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6638    1.2387   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4764   -2.1677    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7730    0.0183   -2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6700   -1.7002   -0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 20  1  0  0  0  0
 18 56  1  0  0  0  0
 19 21  2  0  0  0  0
 19 57  1  0  0  0  0
 20 22  2  0  0  0  0
 20 58  1  0  0  0  0
 21 22  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
2683

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
50
35
43
9
23
5
13
49
34
45
17
41
46
40
11
15
30
4
37
18
7
25
44
2
22
6
42
26
52
8
29
12
28
24
20
51
39
21
38
32
31
19
16
10
36
33
3
14
27
48

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.21
15 0.49
18 0.21
19 0.21
20 -0.15
21 -0.15
22 -0.15
56 0.15
57 0.15
58 0.15
59 0.15
60 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 17 hydrophobe
6 1 18 19 20 21 22 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>
1

> <PUBCHEM_CONFORMER_ID>
00000A7B00000001

> <PUBCHEM_MMFF94_ENERGY>
15.1853

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11211813 89 11602540922896109015
12498461 61 17989202681495310079
12522641 33 14273452574757770656
12559415 86 10015598224406303202
14202775 3 18411987944906613454
14251764 46 18060419115041227916
14251920 1 18343864412336121749
14251920 17 18334859455629939564
14344974 52 18260830436652201696
14428016 248 12967129436398548026
15061470 23 12103847847902063114
15247644 1 18408324384952872282
15510794 2 18335424556581020394
155225 1 9655576310360910450
1754911 235 14490192725865715729
21102433 48 18040429985201615370
21362267 20 17418369216491330967
232437 2 18410856563940038122
23528940 14 15841260555154065919
23581129 1 18409448085244621516
33684 2 18261111868631597536
4017518 198 17385725807642893979
5381727 24 18131069325510923974
59521270 166 15864064365583359223
67123 10 18410012139495358728
8209 1 13695587754151914972

> <PUBCHEM_SHAPE_MULTIPOLES>
447.77
53.46
1.03
0.87
79.71
0.13
0.04
17.69
0.78
-1.35
-0.11
-1.72
0.06
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
849.315

> <PUBCHEM_SHAPE_VOLUME>
275.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$