2682
  -OEChem-10241503093D

 51 50  0     0  0  0  0  0  0999 V2000
   10.0552   -0.4067   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -0.3800    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    0.4825    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286    0.4372    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -0.3373    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -0.4239    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256    0.4694    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517    0.4435    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140   -0.3550   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   -0.4135    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176    0.4492   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759    0.4510   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6724   -0.4264   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6443   -0.4067   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9397    0.4235   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9118    0.4353   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1889   -0.4420   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -0.9852    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -1.0812   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    1.1557    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    1.1170   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    1.1075    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    1.0757   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -0.9694    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -1.0208   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -1.0498    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -1.0992   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    1.1202    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808    1.1341   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189    1.0527   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    1.1352    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0754   -0.9775   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364   -1.0471    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604   -1.0053    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -1.1215   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224    1.1009   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398    1.1061    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026    1.1710    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450    1.0283   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7014   -1.0316    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6291   -1.1216   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -1.0105    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6341   -1.1240   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0004    1.1041    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9030    1.0425   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9295    1.0195   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9724    1.1218    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1741   -1.1104   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2733   -1.0531    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0828    0.1857   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8359    0.1705   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  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 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2682

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
16 0.28
51 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00000A7A00000001

> <PUBCHEM_MMFF94_ENERGY>
-2.3052

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
14123256 10 18410855455843757021
14251764 46 18410573985151464135
14251920 1 18411138030326840179
15510794 2 18409735057848744443
232437 2 18343864424846737159
23521765 1 18341895190345685353
23581129 1 18409448089539575815
246663 6 16415481557844792833
33684 2 18410855460128161795
4325135 7 18410856559645084068
67123 10 18410573993741385733
8209 1 18410575088958052712

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
38.44
0.79
0.62
1.31
0.01
0
-1.95
3.47
0.05
0
0.06
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.481

> <PUBCHEM_SHAPE_VOLUME>
223.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
