10424213
  -OEChem-04242407373D

 48 47  0     1  0  0  0  0  0999 V2000
   -4.3294    0.6984   -0.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    2.2976    1.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -0.8551   -1.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -2.0507    1.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334   -1.7592    0.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269   -1.9167   -0.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586    1.5487    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    0.3103    0.2708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8032    1.1643    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170    2.1948   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    2.6058    1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.8204   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885   -2.9073   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132    0.0520    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -2.6149   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057    0.6740   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -1.4687    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953    2.1972   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.1720    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    2.8218   -1.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339   -0.0789    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    0.4189    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    0.7551    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    1.5194   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    2.4849   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    3.1122   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    2.2042    2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    3.5027    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    2.9283    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -1.6410    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -3.7106    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -3.2298   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739    0.8963   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599    0.4371    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    0.3442    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    0.2745   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    0.4085   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -1.8217   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -3.5145   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -1.8885    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -1.8699    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    2.4757    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    2.4827    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    2.6021    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722   -2.0451   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161    3.9108   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946    2.4602   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    2.5841   -2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 33  1  0  0  0  0
  2  9  1  0  0  0  0
  2 42  1  0  0  0  0
  3 12  2  0  0  0  0
  4 19  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  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
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10424213

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
185
84
79
176
56
204
51
155
245
42
180
43
203
157
154
72
135
186
73
103
63
16
243
68
226
162
173
214
192
61
104
221
53
12
64
150
45
193
138
230
201
161
55
66
137
101
222
196
126
140
206
9
15
52
131
62
153
26
89
163
136
139
258
54
109
75
57
257
247
121
96
250
102
220
260
38
76
36
244
233
179
249
207
182
71
218
209
255
213
90
119
146
106
254
181
133
50
8
241
210
156
123
34
235
41
93
39
134
208
4
251
232
120
65
236
40
25
234
219
105
231
115
152
187
113
147
7
48
225
215
240
124
24
130
248
70
178
127
21
116
198
195
112
111
11
107
242
91
117
158
27
18
78
189
148
67
5
47
110
3
172
205
17
125
74
88
141
108
142
83
252
229
168
35
49
6
46
77
95
191
190
30
128
188
149
80
200
87
22
85
94
239
2
97
10
33
129
184
92
60
151
19
223
122
165
23
82
32
44
246
217
59
197
174
166
99
175
13
114
164
69
144
98
58
29
224
31
194
238
143
216
228
169
100
28
183
20
211
199
170
14
253
167
177
132
37
259
159
256
227
81
171
237
118
202
160
86
145
212

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
12 0.57
13 0.3
15 0.06
17 0.3
19 0.57
2 -0.68
3 -0.57
30 0.37
33 0.4
4 -0.57
42 0.4
45 0.37
5 -0.73
6 -0.73
8 0.34
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 7 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
009F0F9500000001

> <PUBCHEM_MMFF94_ENERGY>
22.5111

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.755

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18195527223736448270
10670039 82 18265058114637553404
10708813 3 18043253646492682268
10759866 29 18261957448717904680
10871710 139 17975988870752585124
12788726 201 17988373623588872009
13583140 156 17459469948778692307
14123250 116 18338243777039660952
14787075 74 17971470955773247283
14790565 3 18200035032701366217
14931854 50 18267864072021114388
17492 54 18265605657804617103
21141583 151 18131073766248703808
21864079 5 18411141311982703614
22749437 52 18337942442207851204
23227448 37 18336824182973949431
44154327 71 18412826854464779746
474 4 18261111850919030578
5048184 11 18410302410496961660
6299153 45 18115300207551202712
7064713 232 18198894825962678328
9981440 41 18118399781894361594

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
7.82
4.09
1.41
4.84
0.29
0.18
-4.82
1.41
0.87
0.38
0.16
-0.45
-2.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.954

> <PUBCHEM_SHAPE_VOLUME>
231.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$