70244947
  -OEChem-04242421233D

 63 65  0     1  0  0  0  0  0999 V2000
   -2.0812    2.3531   -1.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824    3.5785    0.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    2.5211    1.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305   -1.3207    1.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    0.1229    0.7375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505    2.1039    1.0265 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.3068    0.6290   -0.7705 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    1.2427    0.0700 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4989    1.4186   -1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    1.6678   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    2.9725   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    0.5933   -1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778    2.4824    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    2.1285   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919   -1.1729    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    3.2477    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492    3.2029   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    0.8236   -1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231    3.5098   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557   -1.3495    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -2.2601    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535    0.8030    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747    2.3256    2.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -2.1991    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803   -0.2311    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -3.2360    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -1.5274    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   -3.8000   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -3.6484    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952   -0.6448   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4424   -1.7468   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -4.7765   -1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -4.6247    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -5.1888   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    1.1402   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    0.5317   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    2.2503   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616    0.2529    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017    3.8216   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -0.4254   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381    4.1394    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    3.0943   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    4.2348   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -0.0174   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460    3.7600    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    4.3574   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812   -0.8427    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6503   -2.4053    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5947   -0.9660   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107   -3.2453    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    3.3920    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506    1.8243    2.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131    1.9979    3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249    4.3803    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784   -0.1083    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288   -2.3662    1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092   -3.4871   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -3.2220    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957   -0.7620   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5992   -2.7489   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   -5.2122   -2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -4.9451    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -5.9479   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 54  1  0  0  0  0
  3 13  2  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 38  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  1  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 39  1  0  0  0  0
 12 18  2  0  0  0  0
 12 40  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 22 25  2  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 56  1  0  0  0  0
 28 32  1  0  0  0  0
 28 57  1  0  0  0  0
 29 33  2  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 34  2  0  0  0  0
 32 61  1  0  0  0  0
 33 34  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70244947

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.36
10 -0.14
11 -0.15
12 -0.15
13 0.66
14 0.08
15 -0.04
16 0.37
17 -0.15
18 -0.15
19 0.28
2 -0.65
20 0.14
21 -0.14
22 0.41
23 0.37
24 0.47
25 -0.15
26 0.09
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.16
31 -0.15
32 -0.15
33 -0.15
34 -0.15
38 0.4
39 0.15
4 -0.57
40 0.15
43 0.15
44 0.15
5 -0.87
50 0.15
54 0.5
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.84
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.62
8 0.43
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 7 acceptor
3 2 3 13 anion
6 10 11 12 14 17 18 rings
6 26 28 29 32 33 34 rings
6 7 22 25 27 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
042FDA5300000001

> <PUBCHEM_MMFF94_ENERGY>
113.2976

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.959

> <PUBCHEM_SHAPE_FINGERPRINT>
10653451 467 17475771184315406442
10675989 125 16823612878184369151
11513181 2 18341338837578771038
12788726 201 17183071773946565116
12978246 48 18262806310022413827
144659 178 17258491674326162009
20028762 73 18341604884985228302
20764821 26 17398097258700998415
21133410 38 18200315391123177451
22113638 7 18047193235314632711
3737641 26 17476363803590560726
4066623 53 16756605333185887303
4403749 210 18263624243985141352
44426695 316 17339051602930079851
6287921 2 18339085869776346507

> <PUBCHEM_SHAPE_MULTIPOLES>
661.28
9.85
7.34
1.74
1.84
6.95
0.33
-4.92
2.96
-0.29
-1.37
0.46
-0.54
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1404.997

> <PUBCHEM_SHAPE_VOLUME>
365.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$