61481328
  -OEChem-05082422203D

 38 37  0     1  0  0  0  0  0999 V2000
   -1.1194   -2.1143    0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   -1.8042   -1.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    0.3030    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942   -0.1808    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    0.6125   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    0.1064    0.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9057    0.8868   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253    0.4262   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325   -0.5773    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    1.7664    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.1609   -1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180   -1.3557   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    1.2162   -0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135    0.5540    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670   -0.1443    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.2377    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    1.6727    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    0.5422   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879    0.2086    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930    1.9493   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    0.8294   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563   -0.6272   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.6328    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -0.2821    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828   -0.4963    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    2.4545   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881    2.0655    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    1.9152    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    0.4078   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    0.8301   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -0.8645   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641    2.2817   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087    1.1161   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4114    0.8510   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    1.5729    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    0.3113    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -0.1343    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -3.0604    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 38  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 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>
61481328

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
12 0.66
2 -0.57
38 0.5
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
3 1 2 12 anion
3 3 4 5 hydrophobe
3 6 7 8 hydrophobe
3 8 13 14 hydrophobe
4 3 9 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03AA217000000001

> <PUBCHEM_MMFF94_ENERGY>
24.8757

> <PUBCHEM_FEATURE_SELFOVERLAP>
36.485

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18339634650463885552
10922049 32 18411984641843881151
11543360 7 15697989764930372205
12119455 92 18337665330891533125
122479 349 18410574010984662441
12932764 1 18261109703614743468
13380535 76 18413387618269707110
13675066 3 17821725035712636376
14178342 30 17824816978584926514
14943859 89 18407757036403293739
14993402 34 18410011031167105661
15309172 13 18410578362113477089
15375358 24 17489584584895550624
15775835 57 18410286991489963733
17834072 14 10952050022260738122
18186145 218 17917435284926685653
187816 3 17561078099097820353
190213 19 17240482507118533792
200 152 13183019605611743964
20279233 1 17275387625266538166
20645476 183 17895771689140016614
20645477 56 18335134323870613540
20711985 327 12396593922566860675
21486144 27 18343015623091918044
21524375 3 18339356371016306415
22485316 2 12540695941988208945
22959321 105 12823290200045228321
23402539 116 17917417705620404949
23557571 272 17985551284914687604
23559900 14 17917715704116583444
25610 137 10159695811009821425
31174 14 13190345703232692502
3248919 1 17203335541597784912
366044 4 18272082782251777519
4990 188 17846777386491949517
633830 44 17846227613651400141
69090 78 18273206504272493575
81539 233 18115584834168368607

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.46
1.65
1.21
0.65
0.57
0.06
-3.1
-0.41
-0.25
-0.02
-0.09
0.11
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
518.074

> <PUBCHEM_SHAPE_VOLUME>
174.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$