61145987
  -OEChem-05102419123D

 25 25  0     1  0  0  0  0  0999 V2000
   -0.4401    2.3375   -0.5208 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749   -0.3774    0.2545 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -0.6768    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -2.0880   -0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -0.1495    0.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    1.0970    0.4973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7672    0.2560    0.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9015    1.2960   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    0.8826   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -0.1300    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659   -0.9704    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -1.4770   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    1.4732    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884    0.6500    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -0.7091    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    0.8506   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    1.8896   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    1.8385    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197    0.5447   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544    0.2448    1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -1.0999    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -1.4701   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332   -1.8163   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -0.9574   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446   -2.3559   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  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 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61145987

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.46
10 0.23
11 0.66
12 0.23
15 0.36
2 -0.46
22 0.5
3 -0.65
4 -0.57
5 -0.9
6 0.5
7 0.33
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 11 anion
5 1 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03A5038300000001

> <PUBCHEM_MMFF94_ENERGY>
14.8796

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18187091637315619004
11127187 94 18260822670507233965
11543360 7 14201400520694371235
12032990 46 18335703874961532347
12251169 10 12391511996844731432
12932764 1 17968374546640741688
13296908 3 18342735187744848912
14252887 29 18341617065796997874
14350558 41 18272094902812841662
17834074 16 18343302539913310470
19107657 162 18201153270185527110
20281407 28 18341897389806803968
20645477 70 18265607874176702519
20653085 51 12396842377534286833
20671657 53 17749387079157922100
20711985 365 18407757027982631837
20871998 22 18339080492197574040
20871999 31 18187082827968546732
21061003 4 17561077012444863824
22213442 358 18409164450326986180
22926399 37 14345800443611323630
23402539 116 18270950276970356261
23403322 49 18269839710070399446
23552423 10 17968089884392089353
23557571 272 18409446977808145616
23559900 14 18339632331961916968
2748010 2 18262500606866511701
449060 23 18410573998347693434
7364860 26 18195527223610451840
8030462 33 17240480286873571728

> <PUBCHEM_SHAPE_MULTIPOLES>
237.93
7.04
2.06
0.91
5.05
0.3
-0.1
-3.87
-0.73
-1.08
-0.48
0.55
-0.02
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.464

> <PUBCHEM_SHAPE_VOLUME>
153

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$