49787212
  -OEChem-06201308313D

 61 65  0     0  0  0  0  0  0999 V2000
    1.7279   -3.5180   -1.4266 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -4.0002    0.0627 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -0.6870    1.7094 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5576    1.1232   -0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -2.9602    1.0735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472    0.4319   -0.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -0.7119    0.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    1.4405   -0.0644 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    2.9967    0.9516 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199   -2.5509   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738   -1.1604   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -1.6774   -2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -2.8436   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   -2.6148    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865   -3.4467    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   -2.0415    1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3984    1.5811    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8304   -0.5752   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282    0.0505    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0043    0.1057   -1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5947    2.1472   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009   -2.9130    1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318   -1.5535    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545   -1.2243    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    0.9447   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    0.5185    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    1.1234    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014    2.3072   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    2.6292   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581    4.0600    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    3.7297   -1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    4.4641   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    4.8250    1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1303   -3.3683   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.3704   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420   -1.0539   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471   -1.9171   -3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924   -1.2429   -2.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.5127    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.2234    2.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598    2.3783    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148    1.2415    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1955   -1.1082    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3885   -1.3032   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0792    2.9264    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2884    2.5990   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7009    0.5452   -2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7918   -0.6261   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -3.4025    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -2.8344    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404   -1.9469    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722    1.9411   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    2.4170   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    0.8307    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469    0.2744   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    2.0487   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454    4.0140   -2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371    5.3245   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    4.8098    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    4.3900    2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    5.8636    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 23  2  0  0  0  0
  7 26  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 53  1  0  0  0  0
  9 28  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  2  0  0  0  0
 25 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
 29 56  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49787212

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
86
24
136
179
1
118
191
249
217
60
132
57
203
74
198
201
150
175
197
173
22
214
104
72
210
105
184
49
70
43
205
153
103
36
172
200
193
80
174
222
146
211
6
195
56
10
53
90
40
124
112
176
147
229
162
120
194
113
167
25
41
232
160
46
16
62
5
199
247
26
42
226
139
33
243
238
181
169
11
165
241
213
145
99
154
63
110
84
224
233
107
73
156
219
178
171
20
196
88
234
75
190
157
64
244
245
38
192
48
138
248
69
155
68
109
215
208
7
79
228
17
134
209
52
133
15
141
93
95
123
44
151
216
111
76
12
129
183
106
185
137
140
236
114
83
240
161
87
237
152
61
102
4
13
159
98
235
108
246
149
144
28
242
128
121
66
8
177
204
131
119
142
158
186
206
163
51
21
100
18
47
166
130
115
89
122
117
14
164
50
212
29
96
55
65
23
135
54
97
180
39
30
207
125
239
126
230
82
148
182
223
218
220
34
231
9
170
32
189
101
92
221
127
59
71
45
188
94
227
37
27
202
19
168
91
67
78
3
58
116
31
225
35
187
77
143
81
85

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.08
10 -0.01
11 -0.2
12 -0.2
13 -0.05
14 0.05
15 0.43
16 0.52
17 0.37
18 0.37
19 0.1
2 -0.29
20 0.28
21 0.28
22 0.37
23 0.17
24 -0.15
25 -0.15
26 0.41
27 0.51
28 0.17
29 -0.15
3 -0.34
30 0.17
31 -0.15
32 -0.15
33 0.14
34 0.1
35 0.1
36 0.1
37 0.1
38 0.1
4 -0.56
5 -0.57
51 0.15
52 0.15
53 0.4
56 0.15
57 0.15
58 0.15
6 -0.84
7 -0.62
8 -0.87
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 acceptor
1 8 cation
1 8 donor
1 9 acceptor
5 1 5 13 14 15 rings
6 4 6 17 18 20 21 rings
6 7 19 23 24 25 26 rings
6 9 28 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
02F7B14C00000002

> <PUBCHEM_MMFF94_ENERGY>
87.6668

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.823

> <PUBCHEM_SHAPE_MULTIPOLES>
648.78
14.17
6.95
1.65
28.03
3.79
0.11
7.75
4.24
-11.19
-0.62
-2.16
-0.09
1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1356.001

> <PUBCHEM_SHAPE_VOLUME>
370.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$