46876435
  -OEChem-05181316063D

 65 70  0     1  0  0  0  0  0999 V2000
    3.6686   -0.5820    1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256    0.6864   -1.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -0.9043    0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    0.5511    3.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    0.2524   -1.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    0.6599   -2.5936 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939    1.4053    0.8570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950   -1.1519   -0.3438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    2.2814   -1.9863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    2.4356    0.2271 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259    0.7118   -0.4357 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8689   -0.2809   -0.3883 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8731    0.2635    0.7384 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8177   -0.1353    1.7620 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3834    1.0206    2.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    0.9956   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275    0.0774   -2.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950    1.2377   -1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193    1.9883   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622    0.9677   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575    2.2117   -1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904    3.0491   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474    0.8980    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357   -0.4427    0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -0.3082   -1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781   -2.5812   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716    2.1209    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4909    1.8498    1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512   -0.8810    2.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -2.9635   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095    1.4259    2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909    0.0811    3.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -2.8469   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974   -3.4339    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -3.2007   -1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -3.7877    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788   -3.6711   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    1.7330   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877   -1.2147   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798    1.0251    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338   -0.9822    2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    1.8420    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316    1.4018    3.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036    1.2616   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -1.1738    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -0.4806   -3.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    1.3040    4.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665    1.9198   -2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7346    2.8230   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    3.4749   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    3.9030   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    1.9261   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369   -0.6768   -2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750   -2.9476   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980   -3.0651    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    2.4946    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870    2.9019    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588   -1.9234    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9743    2.1557    3.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   -0.2258    4.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -2.4936   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -3.5280    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -3.1110   -2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -4.1527    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -3.9448   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 44  1  0  0  0  0
  3 13  1  0  0  0  0
  3 45  1  0  0  0  0
  4 15  1  0  0  0  0
  4 47  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  7 27  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 52  1  0  0  0  0
 10 19  1  0  0  0  0
 10 27  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 29  2  0  0  0  0
 25 53  1  0  0  0  0
 26 30  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 31  1  0  0  0  0
 28 57  1  0  0  0  0
 29 32  1  0  0  0  0
 29 58  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  2  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 35  1  0  0  0  0
 33 61  1  0  0  0  0
 34 36  2  0  0  0  0
 34 62  1  0  0  0  0
 35 37  2  0  0  0  0
 35 63  1  0  0  0  0
 36 37  1  0  0  0  0
 36 64  1  0  0  0  0
 37 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46876435

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.56
10 -0.62
11 0.28
12 0.54
13 0.28
14 0.28
15 0.28
16 0.11
17 0.04
18 0.23
19 0.41
2 -0.68
20 -0.18
21 0.18
22 0.37
24 -0.15
25 -0.3
26 0.4
27 0.47
28 -0.15
29 -0.15
3 -0.68
30 -0.14
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
4 -0.68
44 0.4
45 0.4
46 0.15
47 0.4
5 0.05
52 0.4
53 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.57
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.57
8 0.05
9 -0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 8 cation
1 9 cation
1 9 donor
3 5 6 17 cation
3 5 7 16 cation
3 7 10 27 cation
5 1 11 12 13 14 rings
5 5 6 16 17 18 rings
5 8 20 23 24 25 rings
6 23 24 28 29 31 32 rings
6 30 33 34 35 36 37 rings
6 7 10 16 18 19 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02CB471300000001

> <PUBCHEM_MMFF94_ENERGY>
86.1286

> <PUBCHEM_FEATURE_SELFOVERLAP>
97.138

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 16903295555581503189
12156800 1 16744313548937584375
12422481 6 18271238451468151699
12633257 1 18260542282294626317
13726171 33 17833232408651019628
14020679 6 17604138294277409473
14068700 675 17898302610837032415
14395042 24 18195231241152510083
144659 39 17774160244294351981
14840074 17 18201715158770271546
15064986 96 18057576894758671241
15484559 13 11661723471922083414
16112460 7 18263636282102979056
19319366 153 16408684184158093165
20511986 3 17417546760645288812
20764821 26 18337671902001728773
20775438 99 11091606519665436713
21796203 349 17842804846586159248
238918 7 18409729590313179166
3493558 16 6627483908028222136
35225 105 17465707461511478339
392239 28 18114190782278343392
469060 322 18341886356421182599
5081480 168 9942938105958599431
5265222 85 18342453729732197924
56638632 33 17044882953381144898

> <PUBCHEM_SHAPE_MULTIPOLES>
708.08
12.28
4.12
2.98
12.26
4.15
-1.5
-3.47
-6.24
-3.18
1.12
-0.49
-1.27
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1563.49

> <PUBCHEM_SHAPE_VOLUME>
377

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$