60684967
  -OEChem-04252422293D

 39 41  0     1  0  0  0  0  0999 V2000
   -1.0825   -1.3086    0.2063 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    4.5108    1.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    1.2138   -0.2730 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1043    0.6284   -1.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.4883   -1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382    1.2085   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    2.5818   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -0.0904   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734    0.0470   -0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078    3.1772    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969   -1.1288    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595   -0.0348   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -0.5591   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080   -0.8249    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -1.9002    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5274    0.2967   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -1.7627   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165   -2.0283    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -2.4973    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0987   -1.5507    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4835   -0.4669    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019   -0.4069   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472    1.1024   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959    1.4229   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871    1.9821   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    2.6219   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    3.2204   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896    3.2182    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    2.6061    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811    0.0049   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756   -0.4763    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590   -2.7477    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391    1.1415   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536   -2.1274   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -2.5973    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871   -3.4336    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8542   -2.1348    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5357   -0.2100   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681    4.8620    2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 39  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60684967

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
88
41
114
4
58
38
16
26
59
133
87
81
101
106
117
98
105
68
8
28
7
118
113
63
73
48
125
64
112
21
6
123
13
84
116
72
31
60
90
131
75
32
62
86
65
34
76
74
44
36
107
2
99
42
39
104
61
122
124
79
35
56
128
5
45
121
130
93
83
95
52
111
46
69
80
67
91
77
97
9
119
33
27
53
50
29
15
110
100
126
129
57
54
103
55
127
85
47
37
70
89
10
17
22
82
71
40
30
3
120
94
23
18
11
20
134
49
51
12
19
24
109
92
96
132
43
14
108
102
66
78
115

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.28
11 0.04
12 0.23
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
3 -0.81
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.4
4 -0.57
5 0.45
6 0.41
7 0.27
8 -0.14
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
1 3 cation
1 4 acceptor
5 1 4 9 11 12 rings
6 11 12 15 16 20 21 rings
6 8 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
039DFAA700000001

> <PUBCHEM_MMFF94_ENERGY>
47.9879

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.593

> <PUBCHEM_SHAPE_FINGERPRINT>
12403259 226 18336542802771680781
12507560 14 18343302569598208687
12516196 113 18413669110742577098
12553582 1 18342164558348036014
12633257 1 18342473529889582553
12760667 363 18265610992312708854
12788726 201 18268435642226962544
12824470 246 18042682811000014028
13052359 8 17907296555100497880
13103583 49 18271259239536853123
13134695 92 18271801358461720957
13533116 47 18265335200105166923
13583140 156 18124598836767149647
14341114 176 18334021618308597241
14466204 15 18200319806138912089
14866123 147 17619067235462696850
14950920 106 18125751073846313403
15188451 53 16916768730918795215
15196674 1 18040998436010843599
17349148 13 17561086929803866567
17804303 29 18260267456180315791
17868525 174 18412262857046448625
1813 80 17989214724282303748
18222031 100 18202841045792400966
20369508 70 18411981407321901365
20832881 197 18408040689197520403
21033648 29 16486977237285547363
21065198 57 18264490753594242189
21120745 212 18197796418490260708
21250096 35 18410009918691461006
21279426 13 18188203192147724775
221357 26 18259702294107915567
2215653 11 18186512207789357183
22950370 63 18187932750372538311
23175994 123 18342458132099627229
23558518 356 17405704779436653492
23559900 14 18041558156770941565
239999 70 18334300881556914694
3004659 81 17821730494980417134
314173 41 18334861623427504366
314173 85 18201721717559976310
3421961 26 18410009970415593984
345986 75 18263635174069696706
437815 12 18411419479592009919
465052 167 18409736157328717590
5104073 3 18335137574759722641
6786 2 17331959929362166864
7097593 13 18269831093743199791
79837 15 17335344827294980000
960060 61 17313110752070888030
9709674 26 17823142396358515523
9841814 1 18201445817234856452

> <PUBCHEM_SHAPE_MULTIPOLES>
420.19
11.07
3.47
1.22
5.43
4.16
-0.1
-8.87
0
-2.49
-2.08
-0.27
0.33
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
886.675

> <PUBCHEM_SHAPE_VOLUME>
237.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$