57484979
  -OEChem-04192415223D

 65 67  0     0  0  0  0  0  0999 V2000
   -4.5949   -2.0892   -1.1431 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    2.8303   -2.0722 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    1.8384    1.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0417   -2.0501   -0.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0698   -2.5505   -2.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0055   -3.0468    0.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -3.0436    0.1209 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338    2.9251   -0.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725    1.3136    0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    3.5794    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    3.4459   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492    2.0620   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    5.0521    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    3.2233    2.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    2.6775    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627   -0.4904   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532    1.1826   -1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518    1.6651    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -0.0936   -1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    0.3890   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   -3.1172    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130   -2.9498    1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    2.2801   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980   -4.4399    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6222   -3.9739    1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739    0.9754   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    1.6878   -1.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.0564   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266    0.0111   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -1.1287    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085   -0.9938   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -2.1336    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1456   -2.0661    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3669   -2.9153    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492    4.1325    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    3.7983   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    5.4145    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    5.1743    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    5.7085    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562    2.1607    2.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    3.4324    3.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174    3.8057    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    1.4785   -1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063    2.3410    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001   -0.7612   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5976    0.1032    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173    3.6503   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -3.0607   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -2.2806    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846   -3.0927    2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212   -1.9477    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711   -4.5302    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -5.2804    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.5500    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4162   -3.8191    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333   -4.9881    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731   -3.9195    2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    1.6068   -2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1272    0.8396   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -1.2062    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401   -0.8776   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347   -2.9671    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9075   -3.7815    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8319   -2.0233    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4659   -2.9472   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  2  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 47  1  0  0  0  0
  9 23  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  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 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  2  0  0  0  0
 30 60  1  0  0  0  0
 31 33  2  0  0  0  0
 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
 32 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57484979

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 1.45
10 0.06
11 0.14
12 -0.14
15 0.57
16 -0.01
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 0.36
22 0.36
23 0.44
26 0.17
27 -0.11
28 0.05
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 0.08
34 0.28
4 -0.65
43 0.15
44 0.15
45 0.15
46 0.15
47 0.37
5 -0.65
58 0.15
59 0.15
6 -0.36
60 0.15
61 0.15
62 0.15
7 -0.85
8 -0.49
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
3 10 13 14 hydrophobe
5 2 9 23 26 27 rings
6 12 16 17 18 19 20 rings
6 28 29 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
3

> <PUBCHEM_CONFORMER_ID>
036D26B300000001

> <PUBCHEM_MMFF94_ENERGY>
83.3696

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18129389349137275374
10305334 12 18269276760222096415
10622 236 18335133177098066750
10928967 22 18055080019225089711
11285246 1 17822289132058251440
117089 54 18189625006469474603
11756154 5 18410569600143141490
12633046 712 18264483069892761429
13347071 3 18340765941140857786
13383661 66 16955932394407204843
14068700 675 18412538795857325972
14480069 147 18115315599690131203
14844126 61 17702931557311375877
14866123 147 18412830171124037697
14904385 45 18267308810153909213
15264996 142 18117578253166210202
15297060 5 18057881338223448898
15320294 125 18339645512388607637
15351339 4 18115016524017037586
15728490 83 18335990808768395099
15911013 46 18338790097375493738
15968369 26 17687724443947676385
17909252 39 18339364188057297752
18603816 31 18043811988098961144
19319366 153 17690285228114666228
20775530 9 18198631123428964413
21033648 29 15410626878142244573
397830 11 17915722229801821568
42767 28 17385995208954643147
437795 163 18336832000479404236
439807 62 18334016137840890855
463206 1 18410298033592711425
484985 159 18339638919904354653
6201320 77 17388005159708394571
66674814 147 18040434356997696010
6691757 9 17842558448729103345
6700243 42 16807835810550536455

> <PUBCHEM_SHAPE_MULTIPOLES>
668.98
17.29
6.92
1.85
28.05
0.13
0.08
22.87
-0.25
-5.67
-3.12
-1.35
-0.74
-2.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1381.522

> <PUBCHEM_SHAPE_VOLUME>
386.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$