64671071
  -OEChem-05052416363D

 41 42  0     0  0  0  0  0  0999 V2000
    1.0936    2.2466    0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -0.8937   -1.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -2.1277   -2.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835    0.3484    0.9253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -1.7161    0.8192 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    0.3790    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    0.1996   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.0966    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    1.0228    1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871   -0.7914    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    1.6933    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    0.4396    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    1.2985    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -1.2349    1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.7154    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    1.6253   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747   -1.0719   -1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874   -2.1104    2.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9429   -0.7439   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429    1.6116   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720    0.4440   -1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422    0.1996   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    1.0468   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -0.4073    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    1.9854    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563    0.6305    2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095   -0.6772    1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0873   -0.8476   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687   -1.7547    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    1.6790   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    1.8577    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006    2.5661   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -2.6674    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017    2.5444   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -1.6472    3.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -3.0789    2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -2.2976    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112   -1.6523   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181    2.5232   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104    0.4559   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -1.7076   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  2 41  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64671071

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
13 0.57
14 -0.33
15 -0.15
16 -0.15
17 0.66
18 0.18
19 -0.15
2 -0.65
20 -0.15
21 -0.15
24 0.37
3 -0.57
33 0.27
34 0.15
38 0.15
39 0.15
4 -0.73
40 0.15
41 0.5
5 0.03
6 0.3
7 0.06
8 -0.18
9 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 2 3 17 anion
3 6 10 11 hydrophobe
5 5 8 12 14 15 rings
6 12 15 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03DACD5F00000003

> <PUBCHEM_MMFF94_ENERGY>
39.0026

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.895

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18040146336264109386
11582403 64 17262938997023791065
11640471 11 15936691561624234877
12553582 1 17131561625390703536
12788726 201 15721670049852610627
12824470 246 15985099721922464405
128993 33 11747517084210868582
13224815 77 15841554046135654878
13583140 156 18263644138257338704
13911987 19 17772757306339238960
14251757 17 18341891840640479285
14787075 74 14619927448954852170
15375358 24 18341890818359394864
15375462 189 14979950402313497831
15475509 35 15408905172093500863
15664445 248 16019206817144888835
17834072 14 18131348570724290332
18981168 100 13913183394517176692
19868273 293 17458347450485889289
200 152 16988842786938230545
20645476 183 16370717158502917571
20645477 70 18202284727642881232
21524375 3 16370722617517035601
21731516 1 14189567516706375659
21864079 5 13767929039422341790
23526113 38 18342455936996851480
23557571 272 17896889956715660569
23559900 14 18333723629378157176
3472631 163 17894621574350270253
3797600 57 13830125084101997034
474 4 15574990629199386689
5161694 15 18260271823760953622
5262128 65 18411419548596712837
7832392 63 15357701924313961670
81228 2 18126020281848235144
9709674 26 18272375230711699812

> <PUBCHEM_SHAPE_MULTIPOLES>
404.6
7.76
2.2
2.05
0.57
1.46
0.93
-3.03
1.65
-1.39
-0.28
1.71
-0.42
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.298

> <PUBCHEM_SHAPE_VOLUME>
228.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$