60506430
  -OEChem-05052422463D

 64 67  0     1  0  0  0  0  0999 V2000
    3.7278    2.3187   -1.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -1.7534    1.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6454    2.2072    0.3568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676   -0.0326   -0.9735 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    1.0275    0.8363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    1.5871   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522    0.8245   -1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781    2.1770    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020    1.7012   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    3.0051    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315    0.7303   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771    2.9956    0.3956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5335   -0.4633    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763    0.9690   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8185   -0.9214   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    3.5330    1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329    2.0989   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8210    2.0555   -2.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -1.2001    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3557   -2.0841    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    0.0385    0.6599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2683   -2.3651    1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -2.7983    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978   -1.0683   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191   -0.4911    2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -1.9093    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4556   -1.2426   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -2.9247   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -2.2581   -2.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -3.0991   -2.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -2.6576    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489    2.4330   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285    0.4978   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -0.0846   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786    1.3905    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    2.8117    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    2.5302   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    1.0752   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452    3.3414    1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356    3.8986    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    3.8395   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130    2.7912    2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    4.4220    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614    3.8390    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2953   -0.1127   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206    2.0720   -3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8305    1.9396   -2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7741    3.0260   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403   -0.8879    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3567   -2.4223    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    0.8698    1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    0.5523    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -2.9373    2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416   -3.7060    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677    0.3212    2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781   -1.2712    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -0.9003    2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802   -0.5961   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -3.6162   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685   -2.3938   -3.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -3.8895   -2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -2.3805    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -3.6891    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086   -2.5582    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 26  1  0  0  0  0
  2 31  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 45  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 51  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  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 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  2  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60506430

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
17
99
228
60
179
139
181
227
30
175
27
156
166
155
230
40
74
201
204
64
73
100
203
151
163
195
86
94
164
95
171
122
240
125
33
177
251
115
255
52
132
256
123
178
199
70
62
169
241
216
98
183
93
170
107
222
110
21
160
208
152
165
44
26
168
35
192
68
85
237
220
190
205
57
225
88
253
23
45
92
223
184
10
137
242
198
231
239
136
22
186
83
218
120
119
114
32
215
51
172
118
69
75
47
144
124
252
243
197
200
143
131
174
34
90
134
135
36
211
50
147
67
202
101
127
96
133
185
176
213
234
221
79
58
13
158
1
128
248
41
247
129
249
146
113
150
106
102
53
207
80
138
236
87
66
149
210
97
55
77
167
89
193
142
188
91
63
141
154
61
159
14
250
238
111
217
65
229
232
103
180
6
109
71
206
173
224
31
196
161
12
246
5
194
105
54
189
24
212
19
126
49
84
8
233
28
43
18
116
157
244
214
104
25
226
4
59
117
245
145
11
235
38
191
9
148
254
37
182
82
72
187
162
39
121
29
20
48
209
3
76
108
219
153
78
112
42
56
15
140
46
16
81
130
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 0.27
11 -0.18
12 0.33
14 -0.33
15 -0.15
17 0.57
18 0.18
19 -0.15
2 -0.36
20 -0.15
21 0.44
22 -0.15
23 -0.15
24 -0.14
26 0.08
27 -0.15
28 -0.15
29 -0.15
3 -0.81
30 -0.15
31 0.28
4 0.03
45 0.27
49 0.15
5 -0.73
50 0.15
51 0.37
53 0.15
54 0.15
58 0.15
59 0.15
6 0.18
60 0.15
61 0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 cation
1 4 donor
1 5 donor
5 4 11 13 14 15 rings
6 13 15 19 20 22 23 rings
6 24 26 27 28 29 30 rings
6 3 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
039B413E00000002

> <PUBCHEM_MMFF94_ENERGY>
71.4243

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.838

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18263091079291976906
108634 29 18334021609613759194
11796584 16 18260822683556042653
12128747 34 18340200804995959061
12422481 6 18122882460587995936
12596602 18 15769478924177897206
12623949 98 17976273644607479611
13402501 40 18261956365816694154
13533116 47 18272373105198864393
13583140 156 18269827778540676493
1361 2 18130774630298134607
1361 87 18196668305836354991
13617811 41 16950557758690940765
14068700 686 18341323474898055808
14251757 17 18260824891421908003
14659021 117 17402051094214800642
14910302 57 17822835576985532549
15721738 15 17687165510141943143
16067689 134 17763462812770369293
17909252 39 18130521734250023814
1979834 28 18130224964567484282
20764821 26 18045223739222198442
21197605 99 17906737255800622242
21315759 227 18408597046170485340
22393880 68 18187086135183100447
23559900 14 18334008419579353909
23572383 38 18339348687061312050
238918 7 18049723224112325090
25269216 80 16443642289275546083
3117164 225 17986410918377256713
437795 51 18198633322943012324
445580 102 18339646736491040803
46194498 28 18341060716876630778
463206 1 18121781892314453115
5265222 85 17614575060702223620
5309563 4 18272941491995378726
613672 6 18270669887992578212
6823239 73 18409731738134053578
86090 222 18336554926842151234
9709674 26 18334008432695837941

> <PUBCHEM_SHAPE_MULTIPOLES>
611.28
12.07
4.61
2.04
7.25
0.74
0.33
-5.44
2.04
-1.78
-0.7
-0.72
-0.65
3.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1310.761

> <PUBCHEM_SHAPE_VOLUME>
338.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$