439244
  -OEChem-04192409083D

 61 63  0     1  0  0  0  0  0999 V2000
   -1.7852    2.3006   -1.8398 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7814    3.4169    0.6908 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.1148    0.5181    1.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666   -0.1548    0.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942    2.7001    0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    0.8799   -1.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    1.0987   -1.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    3.2279    1.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164   -3.1112   -1.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1581   -1.9874    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659   -1.1841   -2.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    2.7388   -0.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724   -1.5197    3.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    1.5787   -3.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    4.9967    0.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7346   -2.2226   -0.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    3.4294   -2.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    2.8884    1.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594   -1.3517    0.2479 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -3.6325   -0.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230   -5.0716   -0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    2.2459    0.0221 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0881    0.9131   -0.6939 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6739    1.8759    1.4222 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5409   -0.0475    0.3920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6819   -1.7791   -0.8651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7914   -1.7749    0.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2880   -1.3358   -1.3048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2930   -0.4481    1.2495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8691   -0.0314   -0.6247 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1596    1.9143    1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -0.4798    2.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -1.5877    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234   -2.3993   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -2.7659    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230   -3.8385   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    3.0273   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607    0.6994   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396    2.5133    2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336   -0.1374    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560   -1.1529   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202   -2.6205    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -2.1268   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616    0.3727    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056    0.1200   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    1.2133    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    1.6335    2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358   -0.6572    3.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467    0.4623    3.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    3.5392    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.5935   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -3.6889   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6723   -1.2307    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -0.7887    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726   -0.8916   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -2.9567    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -1.5180    4.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    2.1352   -3.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    5.3961   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -5.2621    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -5.8327   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  1 17  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 22  1  0  0  0  0
  5 50  1  0  0  0  0
  6 23  1  0  0  0  0
  6 51  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 26  1  0  0  0  0
  9 52  1  0  0  0  0
 10 27  1  0  0  0  0
 10 53  1  0  0  0  0
 11 28  1  0  0  0  0
 11 55  1  0  0  0  0
 13 32  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 34  2  0  0  0  0
 19 25  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 34  1  0  0  0  0
 20 36  2  0  0  0  0
 21 36  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 31  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 28 30  1  0  0  0  0
 28 43  1  0  0  0  0
 29 32  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 33 35  2  0  0  0  0
 33 54  1  0  0  0  0
 35 36  1  0  0  0  0
 35 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439244

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 1.51
10 -0.68
11 -0.68
12 -0.54
13 -0.68
14 -0.77
15 -0.77
16 -0.57
17 -0.7
18 -0.7
19 -0.47
2 1.51
20 -0.66
21 -0.85
22 0.28
23 0.28
24 0.28
25 0.58
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.56
30 0.56
31 0.28
32 0.28
33 -0.04
34 0.84
35 -0.14
36 0.49
4 -0.56
5 -0.68
50 0.4
51 0.4
52 0.4
53 0.4
54 0.15
55 0.4
56 0.15
57 0.4
58 0.5
59 0.5
6 -0.68
60 0.4
61 0.4
7 -0.55
8 -0.55
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
24
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 13 acceptor
1 13 donor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 20 donor
1 21 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 9 acceptor
1 9 donor
5 3 22 23 24 25 rings
6 19 20 33 34 35 36 rings
6 4 26 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
0006B3CC00000001

> <PUBCHEM_MMFF94_ENERGY>
58.3174

> <PUBCHEM_FEATURE_SELFOVERLAP>
121.921

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 17115566832193945207
12596599 1 17703798066831234186
1361 2 18050279572991532603
14279260 333 17325784582572318954
17809404 112 18055323921722250226
19930381 70 18340482391156152259
20764821 26 18411411787453145986
20775438 99 17548360009697760287
20775530 9 18408321064499254562
238 59 18120344770086123686
25265897 201 17335292140767493891
2818148 4 18200327536567932650
35225 105 17616844049032048979
3737641 26 18341622541838108316
469060 322 18267011950356502377
6287921 2 18410581703429936598
66674814 147 17188372485049649319
70251023 43 18340199700672509171

> <PUBCHEM_SHAPE_MULTIPOLES>
639.71
8.33
6.13
2.45
1.03
0.07
-0.1
-4.1
-0.13
1.38
-0.46
-2.41
0.72
1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1305.946

> <PUBCHEM_SHAPE_VOLUME>
371

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$