51360528
  -OEChem-05082414583D

 69 73  0     1  0  0  0  0  0999 V2000
   -1.5960    2.5659    1.6600 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    1.8128    2.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585    3.9915    1.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    1.5909   -2.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883   -4.0627   -0.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771    2.2751   -0.0032 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2328    1.7543   -0.4197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602   -2.5837   -0.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907   -1.1835    0.8532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726   -2.4022    0.9600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    2.9693   -1.0003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2001    1.7994    1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2585    2.3693    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    2.0499   -1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365    0.9016   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051    3.4314   -2.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813    0.7794   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547    0.7378   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881   -0.6113   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779    1.2732   -1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.0507    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356   -1.4896   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    0.4343   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    1.1213   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -0.1011    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.2765   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -3.8227   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982   -0.8244   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    1.2478    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836   -0.9540   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   -3.7344    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286    0.0175    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9885    1.1183    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326   -1.8852   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516   -3.3798    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1097   -0.1206    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342   -3.4973    1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -3.9158   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687    3.8817   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791    0.7183    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868    2.0010    2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590    3.4533    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2464    2.1966    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    0.6443   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    0.1602    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    4.0663   -2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    4.0111   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    2.5938   -2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2107    1.0824   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937    0.7700   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    1.8018   -2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883   -0.3815    1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -1.4332   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    1.5424   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -0.6425    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -4.5949    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429   -4.1093   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    2.1126    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3884   -1.8108   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5576    1.8809    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919   -2.6740   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -1.4645   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103   -2.3670   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221   -3.0732    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5945    0.8575    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249   -0.6029   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3688   -0.7207    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523   -3.3013    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -4.1407   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 31  1  0  0  0  0
  5 38  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 51  1  0  0  0  0
 21 25  2  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 54  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
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 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  1  0  0  0  0
 28 34  1  0  0  0  0
 29 33  2  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 35  2  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 37  1  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 37 38  2  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51360528

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 1.33
10 -0.42
11 0.42
12 0.11
13 0.3
14 0.57
15 0.5
17 0.48
18 -0.14
19 0.05
2 -0.65
20 -0.15
21 -0.15
22 -0.3
24 -0.15
25 -0.15
27 0.44
28 -0.14
29 -0.15
3 -0.65
30 -0.15
31 -0.04
32 -0.14
33 -0.15
34 0.14
35 -0.15
36 0.14
37 -0.15
38 -0.01
4 -0.57
5 -0.28
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
58 0.15
59 0.15
6 -0.85
60 0.15
64 0.15
68 0.15
69 0.15
7 -0.66
8 0.31
9 -0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 5 31 35 37 38 rings
5 8 9 10 19 22 rings
6 18 20 21 23 24 25 rings
6 26 28 29 30 32 33 rings
7 1 6 7 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
030FB31000000001

> <PUBCHEM_MMFF94_ENERGY>
83.7985

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.694

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17774735147600915297
10462674 296 17481975049493674518
10670039 82 18335975450044614899
10815517 723 18259702324404503430
11135926 11 18335700495418466821
11434127 23 18201716194126928948
12104220 1 18342738499128185168
12128747 34 18059579053639899342
12522641 33 18044644310344614061
13383665 225 17969793067988133236
14117953 113 18333446543831259789
14394314 77 18343027658165268881
14725015 67 18195244649686615683
15021287 119 17095244743783174222
15297060 5 18272373049211322523
15351339 4 18334844013851257203
15439362 3 17541085481538683965
15461852 350 18113340796014598220
16112460 7 18336826386625072946
17627616 140 18116430336777135250
19311894 1 18045218503457169250
19611394 137 18131350860685969840
19958102 18 18337671919213454302
21033648 29 18265037060692914168
244849 19 17560221635912584554
3383291 50 18262521519178899219
354706 35 18045192996352195791
4073 2 18272655611088720710
469060 322 18188221956981205497
50150288 127 16771837533305232715
5085150 59 18341885273952793842
70634741 139 18336828701601674884
7226269 152 18343020029406532323

> <PUBCHEM_SHAPE_MULTIPOLES>
737.49
16.98
5.31
1.74
36.85
4.21
-0.08
0.45
-0.16
-7.59
-0.26
-1.4
-1.44
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1579.786

> <PUBCHEM_SHAPE_VOLUME>
410.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$