69661
  -OEChem-06282409283D

 40 39  0     0  0  0  0  0  0999 V2000
   -7.6063   -0.6275   -0.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5915    1.4093   -0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6741    0.4509   -0.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    0.2875    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -0.5022    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -0.5494    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866    0.2930    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    0.3862    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -0.5914    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386   -0.3969   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114    0.2504    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2250    0.4309    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579   -0.6303   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4944   -0.4002   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5225    0.1897   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800    0.8977    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.9912   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -1.0920   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -1.2165    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -1.2217    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -1.1858   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    0.9356    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    1.1356   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    0.9621   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    0.9256    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068   -1.2377   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416   -1.2470    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255   -0.9159   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -1.1788    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517    0.8878    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9932    0.9230   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503    0.9320    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1914    1.2220   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2203   -1.2655   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3044   -1.2667    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5430   -1.1835    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4889   -0.8887   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5097   -0.1060   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6515    1.1664   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4453   -0.1208   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 40  1  0  0  0  0
  2 15  2  0  0  0  0
  3 14  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69661

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
13 0.06
14 0.27
15 0.66
2 -0.57
3 -0.99
38 0.36
39 0.36
40 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0001101D00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.8426

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 17489315123064310774
10968037 39 18273495672194988147
11315181 36 17847065505930799227
12091667 2 18411419519080009299
13533116 47 17168413884179233322
13964095 4 18342457036777354689
14123256 10 17346600772350903786
14251764 18 17967248685235234080
14251764 46 15213018254815187163
14729087 3 18335699421260151605
17834076 25 18410012139004644387
18006028 8 16272208587365571128
20621476 8 18333731295646639406
21315763 28 18410574002632241069
22224240 67 16081088199508293810
23402539 116 18343578556355619399
23521765 1 18342176669991929170
246663 6 10303815393422725040
28498 318 18201721726603624182
33684 2 18408040710740973827
42788 4 18410573989451693201
57583515 80 18335141994581568347
59567204 34 18200877267399040201
67123 10 18410575110506846198
8209 1 18410855464428410342

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
26.29
0.89
0.61
11.36
0.09
0
2.08
-1.54
-0.67
-0.01
0.05
-0.01
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
529.852

> <PUBCHEM_SHAPE_VOLUME>
186.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
