60167930
  -OEChem-04192412583D

 53 57  0     0  0  0  0  0  0999 V2000
    3.0955    1.4392    2.1089 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    2.1689    2.8070 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -0.6631   -0.2151 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155    0.1459   -0.4126 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950   -1.3548   -0.2633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3339    0.2725    1.3615 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090   -0.9163   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -2.2192   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    0.6434   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    0.6036   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -2.3937   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.1417   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    0.9656   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209    1.6901    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.1225   -1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681    1.0476    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -3.3128    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150    0.5292   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577   -3.6838    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789    0.0854   -1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596    1.0105    0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038    1.3087   -1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -4.5910    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3585    0.4910   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -4.7764    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6924    2.7580    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380    1.3526    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    2.3768   -2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697    3.1014   -1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1540    0.6273   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9918    0.3174    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5386    0.5865   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0742    0.4086    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528    1.0581   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    1.3304    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -1.2989    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -0.2314   -2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    1.4283    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -3.2151    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323   -3.8556    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -0.3224   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6141    1.3906    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282    0.7544   -2.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -5.4389    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -5.7711    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    3.3372    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552    0.3336    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8690    2.6441   -3.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482    3.9329   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7381    0.7940   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515    0.1751    2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1788    0.6969   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1484    0.3713    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 36  1  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 31  1  0  0  0  0
  6 33  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 26  2  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  2  0  0  0  0
 16 38  1  0  0  0  0
 17 23  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 28  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 25 45  1  0  0  0  0
 26 29  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167930

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.34
10 -0.14
11 0.31
12 0.62
14 -0.14
15 -0.15
16 -0.15
17 -0.15
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 -0.15
25 -0.15
26 -0.15
27 0.82
28 -0.15
29 -0.15
3 -0.87
30 -0.15
31 0.16
32 -0.15
33 0.16
36 0.4
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
48 0.15
49 0.15
5 -0.62
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.62
7 0.41
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 donor
1 6 acceptor
3 3 4 7 cation
3 4 5 12 cation
6 10 15 16 18 20 21 rings
6 13 14 22 26 28 29 rings
6 4 5 7 8 11 12 rings
6 6 24 30 31 32 33 rings
6 8 11 17 19 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
039616FA00000003

> <PUBCHEM_MMFF94_ENERGY>
114.959

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17748827449356697229
10165383 225 18336270115677853076
10391435 84 17894916270164674123
10411042 1 17904199227394325374
10952577 141 17461746149283314676
11181472 205 18057332678818743249
11719270 70 18334013904077880727
1200032 147 18041285469650999492
12730499 353 18335989700634949982
13533116 47 18341612564893051203
13617811 41 18411135861622654769
13835254 42 18336829671964376893
14068700 686 18187929422442901269
14114211 68 18338813277086968102
14118638 360 18342461405324266321
14294032 229 18120102929020583014
14400156 413 18336253558215755309
14461889 52 18186806911207161523
14565420 104 18271516585239640888
14675020 138 18270948125207318864
15183329 4 15338849676490825113
15392192 104 18187936118402189371
15419008 91 17458335313936992293
15890870 6 18336552724315537388
18365409 1 18196657517305723511
19304671 126 17346319362300415200
19315958 150 18333739001377183003
19319366 153 18341609313291701990
1979834 28 18041000639571400508
20157964 124 18334579027137054455
21033648 29 18268425922895579952
21049683 118 18266160907546419490
21049683 271 18116721704081536438
21703447 108 17970341521302842611
21792964 463 18267328476979158377
22149856 69 18261407607300635225
23522609 53 17845111601334397097
23845131 108 18335142054811993322
27425 322 18199472241450485508
3044373 193 17095245812771205013
3178227 256 18336542721368171354
3918712 181 18341049743504442496
4073 2 18334581269970352171
4093350 32 18186240628084870021
4403749 210 18046917253247821832
44317340 157 18337669694810641965
44880568 143 17386005019604057365
4516262 110 18411696608035729517
5109719 28 17676779733796570445
5912855 24 18201427126033641663
6523845 18 18260836977765977734
9658208 31 18198626717277659246
9849439 229 18268422607244111464
9962374 69 18339348661577442943

> <PUBCHEM_SHAPE_MULTIPOLES>
644.65
23
4.46
1.64
53.55
6.94
0.55
-15.71
-0.01
-11.84
0.12
-1.4
-1.4
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1444.401

> <PUBCHEM_SHAPE_VOLUME>
340.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$