53316052
  -OEChem-04182414143D

 66 69  0     1  0  0  0  0  0999 V2000
   -3.7037   -4.4033   -2.6360 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199    0.9269   -2.0110 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447    2.7926   -0.9082 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7755    0.9006    0.1173 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5623    1.0446    1.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621    1.4998   -0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4518   -2.6909    0.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    1.9127    0.6156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -0.2351    1.6217 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484    0.7402    1.8423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018   -0.2207    1.0982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5794    2.1255    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559    1.1210    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    0.7705    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    2.8769    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.3470    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    2.2246   -0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    3.4973   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9011    1.2497    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -0.3496    2.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3865   -2.0644    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -1.6622   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    2.1935   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047    1.6504   -1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -0.9729    1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291    1.5882   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600   -3.0971   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -2.6948   -1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    1.0451   -2.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    1.0141   -2.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374   -3.4123   -1.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -1.8073    0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -0.7158    2.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855    1.5542   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868   -2.3850    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -1.2935    1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9879    1.1377    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647   -2.1280    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7285   -2.3859    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189   -0.4553    1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    3.3077    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    3.7436   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665    3.6609   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    3.6461   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    4.2776    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    1.5700    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989   -1.1389    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    0.0269    3.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1912   -1.8333    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -1.1123   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    2.6459    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    1.6709   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4907   -3.6562   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -2.9384   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    0.5983   -3.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    0.5371   -3.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -2.0148    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -0.0649    3.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -3.0332   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912   -1.0504    2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2827    2.1392    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3745    0.3769    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4031    0.9572    2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9567   -1.3174    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8161   -2.7548    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778   -2.9174    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 19  2  0  0  0  0
  7 38  1  0  0  0  0
  7 39  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 20  1  0  0  0  0
 10 46  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 19  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 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 25  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 27  1  0  0  0  0
 21 49  1  0  0  0  0
 22 28  2  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 24 29  2  0  0  0  0
 24 52  1  0  0  0  0
 25 32  2  0  0  0  0
 25 33  1  0  0  0  0
 26 30  2  0  0  0  0
 26 34  1  0  0  0  0
 27 31  2  0  0  0  0
 27 53  1  0  0  0  0
 28 31  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 32 35  1  0  0  0  0
 32 57  1  0  0  0  0
 33 36  2  0  0  0  0
 33 58  1  0  0  0  0
 35 38  2  0  0  0  0
 35 59  1  0  0  0  0
 36 38  1  0  0  0  0
 36 60  1  0  0  0  0
 37 61  1  0  0  0  0
 37 62  1  0  0  0  0
 37 63  1  0  0  0  0
 39 64  1  0  0  0  0
 39 65  1  0  0  0  0
 39 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316052

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.19
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 0.71
2 -0.34
20 0.51
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.14
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 0.19
32 -0.15
33 -0.15
34 1.16
35 -0.15
36 -0.15
37 0.28
38 0.08
39 0.28
4 -0.34
46 0.4
49 0.15
5 -0.43
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 -0.57
60 0.15
7 -0.36
8 -0.52
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 donor
1 6 acceptor
1 7 acceptor
4 8 9 10 14 cation
6 16 21 22 27 28 31 rings
6 17 23 24 26 29 30 rings
6 25 32 33 35 36 38 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>
032D89D400000023

> <PUBCHEM_MMFF94_ENERGY>
115.9776

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18336253617812027102
11135926 11 17023467568587587764
11513181 2 18411143532892733334
12107698 1 17969228849705231569
12467345 10 18334017168073826988
13726171 33 17630063760495245433
14068700 675 18190461567941552944
144659 39 16773216501538710394
14705955 166 16772388400930464857
15001296 14 18410017653958924334
15297060 5 18272938228231885562
15444296 7 18335986376403960215
15484559 13 15875848672905411069
15968369 153 18186804664791832136
16090146 7 18126571111656739249
20511986 3 18334009523074621709
208703 8 18334294288080897899
340366 18 18409443657798055651
463206 1 18260838145237380768
5081480 168 16732701631889325151

> <PUBCHEM_SHAPE_MULTIPOLES>
740.96
13.53
4.44
2.58
0.96
1.78
0.64
4.25
-1.61
-1.62
2.44
0.75
0.62
-5.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1605.883

> <PUBCHEM_SHAPE_VOLUME>
406.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$