45934034
  -OEChem-04242414363D

 32 31  0     0  0  0  0  0  0999 V2000
   -5.7760    0.7175   -0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8041   -1.3328    0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    0.4378    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -0.3082    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -0.4367   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611    0.5698    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    0.3657    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -0.2360    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066   -0.5556   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029    0.6600   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    0.2331   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021   -0.1148   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602    1.1674   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    1.0180    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -1.0120    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -0.9171   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -1.0336   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -1.1451    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306    1.2165    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    1.2302   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    1.0671   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    0.9628    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032   -0.8566    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -0.9265   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863   -1.2693    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762   -1.1378   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107    1.3306    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    1.2641   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815    0.8005    0.9240 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.6630   -0.4445   -0.0654 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.8721    0.9361   -0.8455 H   1  0  0  0  0  0  0  0  0  0  0  0
   -6.6226    0.2220   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  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
M  ISO  3  29   2  30   2  31   2
M  END
> <PUBCHEM_COMPOUND_CID>
45934034

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
154
15
160
74
131
56
178
148
146
8
78
11
3
102
130
158
51
34
107
4
159
145
91
77
33
72
167
35
39
173
6
84
2
144
46
31
65
24
151
26
27
172
121
108
156
48
10
116
124
152
20
169
135
82
47
63
129
69
53
123
36
174
87
12
67
81
101
13
29
60
171
43
128
25
139
50
165
30
71
9
162
28
118
5
41
58
88
140
45
163
133
54
175
32
76
66
122
18
149
166
23
117
83
155
40
61
99
85
109
161
137
94
7
150
164
157
104
136
142
64
19
103
176
38
42
97
153
110
120
112
17
44
170
134
119
105
127
80
143
22
73
106
89
168
21
14
96
93
95
113
90
92
147
86
125
37
49
16
79
114
57
132
141
111
177
55
98
68
126
138
70
75
59
115
52
62
100

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.06
12 0.66
2 -0.57
32 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
3 1 2 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
02BCE5D200000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0659

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18341895220853587664
12091667 2 17530684303582148553
12815109 37 18410575080637169452
13533116 47 16878213183454472920
14123238 8 17675924291958169806
1420 363 17989210352010851454
14251718 22 18407760343818294346
14251732 16 18340767156357113400
17834072 33 18409731798252812380
17834076 25 10375869675803458460
187816 3 16008750203634449321
20645477 70 18200597982654780974
20767249 213 12973609937016738622
23402539 116 18334853926830025869
23521765 1 18341895186050737540
42788 4 18410575089374849060
4463277 17 18411981364736510920
57483677 66 18410571777860462610
8209 1 18410855456165588388

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
16.85
0.9
0.6
6.77
0.1
0
0.4
0.3
-0.57
0
0.09
-0.01
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.462

> <PUBCHEM_SHAPE_VOLUME>
151.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$