66232332
  -OEChem-04252410043D

 29 28  0     1  0  0  0  0  0999 V2000
    0.3584   -0.6679    0.6682 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -0.7892   -1.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -1.0506    0.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    1.2043   -0.5731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -0.6302    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620   -0.2417   -0.3646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1027   -0.1784   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    0.0075   -0.4244 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7161    1.5424   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045   -0.6964    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    2.1718    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -0.6716   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   -1.7211    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252   -0.1959    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -0.7351   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -0.6267   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    0.9085   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -0.2999   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835    1.9898   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    1.8543   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9706   -0.2170    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8187   -0.4577   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865   -1.7806    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089    1.5034   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226    1.4374   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323    1.7919    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    1.9810    1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    3.2572    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959   -1.2130   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66232332

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
180
146
126
76
96
173
70
165
161
22
107
13
5
202
63
184
194
79
214
164
136
91
15
108
17
100
58
118
137
196
189
151
24
122
112
138
125
67
149
10
60
93
174
37
56
42
88
105
204
110
46
219
177
3
199
188
113
168
207
144
133
209
192
216
39
98
6
72
134
163
210
162
97
155
111
21
150
52
26
87
25
104
208
86
69
50
28
73
206
115
179
198
220
35
68
77
124
182
23
61
205
43
55
18
157
16
128
135
121
81
171
218
195
62
130
116
64
169
178
65
78
14
201
145
170
185
30
132
101
41
92
8
66
129
84
213
95
33
11
181
186
53
187
94
90
141
4
139
99
20
106
175
154
127
47
102
193
183
9
191
203
140
36
159
109
32
117
166
7
215
156
143
153
75
83
74
131
57
49
152
123
34
114
212
197
29
82
120
48
80
2
176
200
59
85
19
167
89
119
158
27
44
148
71
103
38
40
12
217
54
45
172
147
211
31
160
142
190
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
12 0.66
2 -0.65
24 0.36
25 0.36
29 0.5
3 -0.57
4 -0.99
6 0.27
7 0.23
8 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 12 anion
5 1 5 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03F2A00C00000001

> <PUBCHEM_MMFF94_ENERGY>
8.7448

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12463569578050790615
12932764 1 18114170960888461671
13922767 16 18412256242416341888
14344429 50 18411136952764757108
17041 50 18413111645261887396
17802600 8 18335977610655296685
18186145 218 18409166627859243323
190213 19 17775284958858571539
1986462 14 18113899343172788911
20339313 130 18202005434129898304
20645477 70 18343587368869186823
20671657 53 18272660008518222064
20711985 327 14764344946519212123
212847 35 17895191065348491461
23532345 12 17489318459678379449
3248919 1 16988573432607174967
58051976 100 18342739650211153743
93112 12 18410855490536058207

> <PUBCHEM_SHAPE_MULTIPOLES>
234.08
8.66
1.59
0.98
8.06
0.98
-0.03
-1.35
0.45
-1.28
-0.26
-0.55
0
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
418.817

> <PUBCHEM_SHAPE_VOLUME>
152.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$