51529127
  -OEChem-04252404543D

 43 44  0     1  0  0  0  0  0999 V2000
   -1.3387   -2.0636    1.6919 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -0.0059    0.1048 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -1.1935   -0.3464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -0.1550    0.2164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9272    1.1041    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    2.3887    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269    2.4617    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    1.2204   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093   -0.5274   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -1.0324    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -1.8002   -1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -2.2209   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -1.7970    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -0.5496    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872   -0.6502   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    0.7040    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    0.5030   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755    1.8571    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    1.7566   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -0.9720    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    1.0429    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    1.1565    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278    2.4356   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    3.2568    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712    2.5529    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960    3.3583   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366    1.1886   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    1.2829   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900   -0.6711   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767    0.2742   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544   -2.6219   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593   -1.6611   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513   -2.1130   -2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484   -0.5899   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -3.1655    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551   -2.4024   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -2.6165    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473   -1.6341    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506   -1.6212   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412    0.7971    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259    0.4248   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209    2.8331    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    2.6546   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51529127

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.38
10 0.5
12 0.3
13 0.14
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.66
3 -0.73
34 0.37
39 0.15
4 0.3
40 0.15
41 0.15
42 0.15
43 0.15
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 3 donor
6 14 15 16 17 18 19 rings
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
031245A700000001

> <PUBCHEM_MMFF94_ENERGY>
46.2444

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18336826484976147696
10498660 4 18261953076103658732
10616163 171 18412265038335219228
10670039 82 18260842509641942476
12403260 363 18336813217785805826
12596599 1 17417828248089825216
12633257 1 18040708122391942650
12670546 177 17917996117703758590
13224815 77 18335417967372837231
13583140 156 17390508498417980513
13764800 53 18041566948215724546
14251751 93 18060418006275092876
14787075 74 18333731355897637387
15196674 1 18410576163048328672
18186145 218 17346874554983243450
21033648 29 16660634137978049870
21501502 16 18338791208959711363
21524375 3 18335134285252922154
21652331 79 18408889512042586745
21864079 5 18336264557087909776
221357 26 18272374174329119116
23227448 37 18412545375641553261
23557571 272 18116166630000785843
23559900 14 18126281943903288938
2637199 183 18409457964344622622
312423 11 18335693901937181946
4028521 119 18260822721994035375
469060 322 15864363509855209283
474 4 18261391100939125587
5048184 11 18337955588644282656
633830 44 18188771626384434259
9709674 26 18411143536828497438
9981440 41 18334851749197705074

> <PUBCHEM_SHAPE_MULTIPOLES>
384.9
9.42
2.83
1.23
4.68
0.44
-0.06
3.35
-2.12
-0.84
0.34
-0.75
-0.62
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.42

> <PUBCHEM_SHAPE_VOLUME>
226.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$