69421
  -OEChem-09042100303D

 51 50  0     0  0  0  0  0  0999 V2000
   -8.4449    1.3961    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6085   -0.5880    0.0826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    0.3979   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -0.4903   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610   -0.3933   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    0.3018   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449    0.4415   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929   -0.5319   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6234   -0.3997   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    0.3110   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663    0.4853    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114   -0.5784    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1784   -0.3047    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9282    0.2052    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4573    0.5313    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1906   -0.6548    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7310   -0.2978    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4595    0.1685    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391    1.0371   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    1.0662    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329   -1.1559   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -1.1323    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -1.0516   -0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -1.0514    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    0.9388   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    0.9808    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    1.1270   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378    1.0645    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -1.1858   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -1.1873    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647   -0.9760   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079   -1.1198    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369    0.9983    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311    0.9230   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    1.2007   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8081    1.0748    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281   -1.2782   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462   -1.1850    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1609   -1.0155    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224   -0.9075   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284    0.8771    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9613    0.8532   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4437    1.1068    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    1.2579   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1986   -1.3337   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2018   -1.2663    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7953   -0.8560   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7647   -1.0132    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    0.3502    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5233   -0.1498    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5881   -1.6020    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 18  1  0  0  0  0
  2 50  1  0  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69421

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
16 0.06
18 0.57
2 -0.8
50 0.37
51 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 17 hydrophobe
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00010F2D00000001

> <PUBCHEM_MMFF94_ENERGY>
3.3934

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17632581565767865651
14123256 10 18410575084663078914
14251764 18 17385439908643450313
14251764 46 18409166615027134290
14251920 1 18410292510195956443
15510794 2 18411986858042218398
21362267 313 18264485092700700570
22224240 67 17385723612497327731
232437 2 18408603673289374107
23521765 1 18341895194640652647
23581129 1 18409448089539601798
246663 6 13406794419398662679
33684 2 18335420170923181610
67123 10 18410856568234998918
8209 1 18410856563934756870

> <PUBCHEM_SHAPE_MULTIPOLES>
359.58
40.53
0.87
0.61
14.28
0.08
0
1.24
2.44
-0.66
0
0.09
0
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.467

> <PUBCHEM_SHAPE_VOLUME>
230.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$