546235
 OpenBabel05082101313D

 38 37  0  0  1  0  0  0  0  0999 V2000
   -1.3685   -1.2807    0.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504    0.5795    1.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -1.0390   -1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895    0.0644   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -2.2157   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -0.3930   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212    0.6572    0.0459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0746   -1.7991    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276    0.7279   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    1.3643   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    0.0171    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -0.4298   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371    1.2692    1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    2.4778   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -1.4047   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -0.6918   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    0.8901   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    0.4648    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -2.9712   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424   -2.6973   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305   -1.2001    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -0.8008   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881    1.3750    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -2.6889    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594   -1.1154    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    1.5403   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9434    0.3353    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602    1.8315   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749    0.6881   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -1.1258   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327    0.0246   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816   -1.0090    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    1.8213    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762    1.9640    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    0.4645    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    3.2427   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    2.9625   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    2.1256   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  1  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
546235

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
191
180
42
160
102
173
171
50
101
147
38
107
56
168
136
190
87
44
72
51
164
100
73
85
149
159
31
111
139
60
109
174
7
192
196
198
5
79
185
155
125
78
58
46
123
194
76
134
127
184
40
128
133
93
138
15
182
49
188
71
172
67
16
27
129
17
3
97
167
29
81
35
187
199
64
103
145
132
25
69
98
12
113
55
153
108
96
82
150
112
165
161
45
151
14
195
54
158
43
162
193
26
74
10
13
105
48
70
22
59
115
197
4
20
52
28
177
66
11
110
175
37
8
80
83
148
62
170
200
163
137
142
21
68
176
178
19
6
53
91
156
131
18
65
144
118
121
117
36
47
86
104
130
2
146
57
141
92
114
30
39
157
166
120
124
41
75
32
122
77
61
63
90
99
95
24
189
126
34
23
181
106
89
119
152
9
140
179
135
33
116
94
143
186
84
169
154
88
183

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
7 0.06
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
5 3 4 5 6 9 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>
000855BB000000B4

>  <PUBCHEM_MMFF94_ENERGY>
17.6062

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
11615756 56 18409165498240984244
15276787 5 15430033257934413486
15775835 57 18412547587212028958
16945 1 17822587048275324151
17846911 113 18259984872827755581
18511873 20 12324241667876049143
192875 21 17530963592177984693
20767249 145 17095245782943765062
21028194 46 18413111641183178478
21524375 3 18342740715289105398
23402539 116 18334569183452106111
23419403 2 17197111364928506071
23557571 272 18114760264961697411
23590187 152 18407760352287078652
23598291 2 15264562139653772630
25610 171 17678202471234302769
3286 77 17846787282333898276
351380 180 18409439285289311124
8050 44 18342738490300360368
81228 2 17979656837169608050

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.74
2.21
1.45
3.26
0.03
0.31
2
0.27
-0.21
-0.26
0.07
0.13
0.85

>  <PUBCHEM_SHAPE_SELFOVERLAP>
511.018

>  <PUBCHEM_SHAPE_VOLUME>
174.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
