65279943
  -OEChem-05052416003D

 40 41  0     1  0  0  0  0  0999 V2000
   -1.4169    2.2869    1.1325 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    1.3670   -0.5933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    0.5353   -0.6568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.5205    1.1893 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070    0.9486   -0.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4657    1.6198   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962   -0.5357    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    1.3920   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361    1.3119    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848   -0.1973   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    0.6514    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -1.1162    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -1.3433   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529    0.0564   -1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846   -1.7086    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793    1.7593   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -2.5044    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964   -2.7315   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894   -3.3120    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.3659    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    2.7015   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    1.2267   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399    2.3235   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822    1.9642    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531    0.2948    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8427    0.0402    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -0.5037    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414   -0.9230   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6646   -0.5411   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234    1.1125   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -0.2018   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573   -1.9237    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999   -2.2993   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659   -2.0439   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    1.1186   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    2.7921   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0451    1.7083    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359   -2.9564    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -3.3605   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -4.3929    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65279943

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
5
64
80
33
65
68
52
74
3
79
29
21
91
60
89
55
82
71
17
16
35
70
66
62
54
8
81
87
61
44
38
25
10
86
42
63
20
84
40
31
57
90
26
14
51
2
4
45
75
72
50
73
13
19
12
47
6
78
83
77
15
11
30
53
9
46
39
69
88
32
48
59
85
58
7
43
24
28
23
56
67
76
49
27
37
34
18
36
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 0.18
10 0.18
11 0.34
12 -0.15
13 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.9
23 0.36
27 0.15
28 0.15
3 -0.57
38 0.15
39 0.15
4 -0.51
40 0.15
5 0.41
6 0.18
7 -0.14
8 0.2
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 cation
1 2 donor
1 3 acceptor
3 10 14 15 hydrophobe
3 3 4 11 cation
5 1 3 4 8 11 rings
6 7 12 13 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03E417C700000001

> <PUBCHEM_MMFF94_ENERGY>
24.6107

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18059847402869440929
11578080 2 17606393251066130796
12553582 1 17903642873882325611
12596599 1 17984431736884810619
12839892 36 18337938044282874338
13032168 30 18342182223295031041
13052359 8 18118403080086287938
13083527 12 17897983777801919946
13533116 47 18200869583654132317
14178342 30 18409177596974167369
14223421 5 18338235947050484373
14787075 74 17986954239897611536
15375358 24 17821723927648068669
20197701 30 18336536235624136744
20442098 301 18127971910691913503
20600515 1 15213021544064181245
20645477 70 18337101277342598167
21054139 6 18269824484025947423
21524375 3 18336545014626863096
21634736 98 18338802186949289615
21731516 1 17828489063642788995
22182313 1 18192178038309573498
23402539 116 18267297815021703452
23559900 14 17913194378484007553
23566358 27 18197232351206207418
2748010 2 18044687327876804282
2871803 45 18410854347863663693
33824 294 18335417958856918111
34934 24 18343016701392174149
352729 6 18120111712470958544
474229 33 18337389448009870468
5486654 2 18339644567648860732
58051976 378 18335419088396536781
603831 33 18202273702493682557
7364860 26 18268994181085271698
74978 22 17906732505766771917
81228 2 17759785337026617088

> <PUBCHEM_SHAPE_MULTIPOLES>
379.92
8.19
3.39
1.18
1.71
2.33
0.07
-2.95
-1.63
-2.16
0.53
0.46
0.04
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.295

> <PUBCHEM_SHAPE_VOLUME>
225.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$