53316159
  -OEChem-04182420293D

 65 69  0     1  0  0  0  0  0999 V2000
   -3.0624   -3.4261   -1.3238 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283   -3.8567    0.2233 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -4.8321    0.2571 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -1.6900    0.9100 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200   -1.3068   -1.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    4.7882   -0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366    4.5518    0.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -1.9283   -0.6116 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384    0.1999   -1.6355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -0.6961   -1.7969 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    0.1341   -1.1489 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0385   -2.1929   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -1.2231   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.7746   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -2.8517   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    1.2542   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263   -2.1418    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146   -3.5788    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401    0.4098   -2.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -1.4063   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -2.5172    0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523    1.5002   -1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    1.6092    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098    1.9260   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -1.0939    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -1.8446    1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    2.6417   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -3.6359    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    2.6362    1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466    2.9527    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -0.4212    2.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    1.3623   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900    3.6161   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -0.7965    2.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    3.4810   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    3.3079    1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    2.3641   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668    5.3761    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562   -1.8971    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399    0.3342   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215   -3.6935    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -3.2954   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210   -1.4683   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -4.3440   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478   -3.7129    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835   -3.7893   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    0.7884   -3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    0.0756   -3.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    1.1230    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    1.6626   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -0.8178    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844   -2.1190    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    2.7683   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    0.4708   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    0.3862    3.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    2.9167    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    3.4763    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373   -0.2738    3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    4.1085    2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6748    2.2606    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769    6.3401    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    5.5499    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3736   -2.7489    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5417   -0.9920    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -2.1174    2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 20  1  0  0  0  0
  4 39  1  0  0  0  0
  5 20  2  0  0  0  0
  6 33  1  0  0  0  0
  6 38  1  0  0  0  0
  7 35  1  0  0  0  0
  7 38  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 43  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 17 25  2  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 26  2  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 22 32  1  0  0  0  0
 23 29  1  0  0  0  0
 23 49  1  0  0  0  0
 24 30  2  0  0  0  0
 24 50  1  0  0  0  0
 25 31  1  0  0  0  0
 25 51  1  0  0  0  0
 26 34  1  0  0  0  0
 26 52  1  0  0  0  0
 27 33  1  0  0  0  0
 27 53  1  0  0  0  0
 29 36  2  0  0  0  0
 29 56  1  0  0  0  0
 30 36  1  0  0  0  0
 30 57  1  0  0  0  0
 31 34  2  0  0  0  0
 31 55  1  0  0  0  0
 32 37  2  0  0  0  0
 32 54  1  0  0  0  0
 33 35  2  0  0  0  0
 34 58  1  0  0  0  0
 35 37  1  0  0  0  0
 36 59  1  0  0  0  0
 37 60  1  0  0  0  0
 38 61  1  0  0  0  0
 38 62  1  0  0  0  0
 39 63  1  0  0  0  0
 39 64  1  0  0  0  0
 39 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316159

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.34
10 -0.82
11 0.53
12 -0.04
13 -0.12
14 0.55
15 0.51
16 -0.14
17 -0.14
18 0.14
19 0.51
2 -0.34
20 0.71
21 -0.14
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 1.16
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 0.08
34 -0.15
35 0.08
36 -0.15
37 -0.15
38 0.56
39 0.28
4 -0.43
43 0.4
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.36
60 0.15
7 -0.36
8 -0.52
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 8 9 10 14 cation
5 6 7 33 35 38 rings
6 16 23 24 29 30 36 rings
6 17 21 25 26 31 34 rings
6 22 27 32 33 35 37 rings
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
032D8A3F00000001

> <PUBCHEM_MMFF94_ENERGY>
112.1857

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.903

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18268980041968953599
10439779 11 18192979431977957634
11578080 2 18339924921770651091
12156800 1 17539644331596446625
13140716 1 18337378414286314766
13642711 20 17335366847697658841
13692114 37 18265326223565340153
14020679 6 18051416171276989416
15444296 121 18265614278637572596
15968369 153 18129925888804387852
17974551 9 18265333902486986604
17980427 23 17625282070952802619
19319366 153 17618780258590890013
20764821 26 18408044034776862940
3380486 145 18264221373176943617
3459 110 18412548746948261354
35225 105 17822557340229423089
392239 28 18264780865792915897
469060 322 17624674040342101937
56638632 10 18129933603008490808

> <PUBCHEM_SHAPE_MULTIPOLES>
742.36
8.92
7.18
2.05
9.19
2.56
0.23
-0.98
1.71
-6.6
1.43
-0.83
0.03
1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1633.495

> <PUBCHEM_SHAPE_VOLUME>
399.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$