71551888
  -OEChem-05052410553D

 75 78  0     1  0  0  0  0  0999 V2000
    1.7669   -3.9948    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334   -1.0992    1.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -2.2459    0.9486 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967    0.0416   -1.9244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658   -2.8560    0.7650 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -3.7012    2.6319 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    6.4847    0.7443 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -2.2611    0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -2.5900    1.7224 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8489   -1.1113   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    0.2721    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543   -2.4742    0.1704 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5956    0.9734   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -3.0409    0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484   -1.2211   -1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    3.5204   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1492   -1.7077    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    3.6368    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479   -2.6467    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   -1.7440   -1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   -2.0585    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    2.1742   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380   -0.3444    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583    0.9973    1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089    5.0338    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    2.3691   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795    1.1575   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943    1.9315    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468   -0.1018   -0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619    0.6723    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    2.3938    1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    3.0672    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    5.1449    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -2.2851   -2.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -0.5283   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137   -1.6104   -3.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    0.1465   -2.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380   -0.3946   -3.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -3.1411    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -2.0072    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -1.7175    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -3.5537   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975   -2.0828   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518   -1.4606    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261    3.7344   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606    4.2917    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3759   -2.1535   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142   -1.6032    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    0.2589   -2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    2.8889   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750    3.4092    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   -2.2511    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255   -3.6272    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.4880    2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159    5.2504   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923    5.7812    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -3.6147    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -3.8585    3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -3.4510    3.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    2.8943   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    1.3430   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3737    2.7144    1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   -0.8764   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736    0.4940    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    2.9587    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    4.1528    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    4.4101    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700    4.9339    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -3.2309   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444   -0.0683   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -2.0308   -4.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    1.1000   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117    0.1328   -4.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    6.6795   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    6.5246    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  2  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 44  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 49  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  5 57  1  0  0  0  0
  6  9  1  0  0  0  0
  6 58  1  0  0  0  0
  6 59  1  0  0  0  0
  7 33  1  0  0  0  0
  7 74  1  0  0  0  0
  7 75  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 14  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  2  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 42  1  0  0  0  0
 13 26  2  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 25  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 34  2  0  0  0  0
 20 35  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 54  1  0  0  0  0
 25 33  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 32  1  0  0  0  0
 26 60  1  0  0  0  0
 27 29  1  0  0  0  0
 27 61  1  0  0  0  0
 28 30  2  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 32  2  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 36  1  0  0  0  0
 34 69  1  0  0  0  0
 35 37  2  0  0  0  0
 35 70  1  0  0  0  0
 36 38  2  0  0  0  0
 36 71  1  0  0  0  0
 37 38  1  0  0  0  0
 37 72  1  0  0  0  0
 38 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71551888

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.57
10 -0.18
12 0.5
13 -0.15
14 0.57
15 -0.3
16 0.14
17 0.14
19 0.3
2 -0.57
20 -0.14
21 0.57
22 -0.14
23 -0.14
24 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.73
30 -0.15
31 -0.15
32 -0.15
33 0.27
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
4 0.03
43 0.15
44 0.37
49 0.27
5 -0.73
54 0.15
57 0.37
58 0.36
59 0.36
6 -0.99
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
69 0.15
7 -0.99
70 0.15
71 0.15
72 0.15
73 0.15
74 0.36
75 0.36
8 0.18
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 donor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
5 4 10 11 13 15 rings
6 11 13 24 26 31 32 rings
6 20 34 35 36 37 38 rings
6 22 23 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0443CB9000000002

> <PUBCHEM_MMFF94_ENERGY>
64.9858

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.14

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18340482284024465381
10305334 12 15530268422893702523
14950920 106 18189048716204609051
17974551 9 18115314345306369226
20764821 26 17763166334649571368
3493558 16 18262520265021093811
392239 28 18336273379230187219
50080093 196 17695328657722667044
550186 7 17911517593424573311

> <PUBCHEM_SHAPE_MULTIPOLES>
745.38
9.64
6.96
2.61
1.81
10.16
2.2
-0.46
-3.71
-1.74
-3.2
-0.19
-1.97
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1588.888

> <PUBCHEM_SHAPE_VOLUME>
412.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$