46876435
  -OEChem-05032421153D

 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 16891716044578612949
12156800 1 16762467675618107127
12422481 6 18261961721540750227
12633257 1 18272657891115403277
13726171 33 17835276636990256492
14020679 6 17632025186217855681
14068700 675 17914321623375367647
14395042 24 18193853746356435075
144659 39 17750233612848528493
14840074 17 18187369826267710778
15064986 96 18043277715974673289
15484559 13 11612878299218327126
16112460 7 18269563891022240240
19319366 153 16377521099754192741
20511986 3 17386271156688167788
20764821 26 18339643459494317317
20775438 99 11030074846792951849
21796203 349 17825704198073933968
238918 7 18411700958827206686
3493558 16 11887688272802236216
35225 105 17482225643738889283
392239 28 18130779015422352096
469060 322 18335429006235632775
5081480 168 8573843819243243391
5265222 85 18334861632007175716
56638632 33 17038359022612572482

> <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

$$$$