67447797
  -OEChem-05032420363D

 56 59  0     1  0  0  0  0  0999 V2000
    3.0436    3.7340   -1.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -1.3068   -1.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -0.7116    0.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633    0.8676    0.5355 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.4301   -0.1461    0.4564 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -2.9268   -0.1479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    0.1358    1.2546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075    0.0467   -0.8472 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    2.1816    0.2579 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8058    3.1484    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345    2.3591    1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    0.9757    1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241    2.4135   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   -1.1944   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928    4.0213   -2.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180   -2.2583   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -1.9914   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689   -3.5695   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -4.5599   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -4.1900   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374   -0.5027    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -0.6105    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -0.1835   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392   -0.0796    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -0.3990    2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    0.0279   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6047    0.4645    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6241    1.2042    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7169    1.5365    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6860    0.3886   -1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7562    1.1247   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293    2.3215    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267    3.4774    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296    4.0432    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6030    2.3023    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    2.8315    2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6392    0.1932    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    0.9218    2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    1.7017   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    2.2784   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -0.1015    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    5.0482   -2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    3.3467   -3.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    3.9365   -3.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -3.8396   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -5.5889   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -4.9246   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -0.8573    2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563   -0.0908   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108   -0.4857    3.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993    0.3006   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422    0.0371    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5870    1.5238    2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5362    2.1155    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6680    0.0436   -2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5977    1.3722   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 41  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  2  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  7 52  1  0  0  0  0
  8 27  1  0  0  0  0
  8 30  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 29 31  2  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67447797

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.56
12 0.27
13 0.28
14 0.54
15 0.28
16 0.09
17 0.39
18 -0.15
19 -0.15
2 -0.57
20 0.16
21 0.08
22 -0.15
23 -0.15
24 0.1
25 -0.15
26 -0.15
27 0.41
28 -0.15
29 -0.15
3 -0.17
30 0.16
31 -0.15
4 -0.55
41 0.37
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.42
50 0.15
51 0.15
52 0.4
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.62
7 -0.6
8 -0.62
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 acceptor
1 7 cation
1 7 donor
1 8 acceptor
5 4 9 10 11 12 rings
6 21 22 23 24 25 26 rings
6 6 16 17 18 19 20 rings
6 8 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
4

> <PUBCHEM_CONFORMER_ID>
04052BF500000001

> <PUBCHEM_MMFF94_ENERGY>
100.6832

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.947

> <PUBCHEM_SHAPE_FINGERPRINT>
10258939 38 17754189874966405283
10411042 1 17766001597792764022
10595046 47 18059570257794576025
10673678 19 18342457071179336817
10811444 77 18261387888599617469
10835480 77 18411697669746797307
11135609 127 18271514317829581401
12403259 327 16878222065146115008
1361 2 18412261735521192813
14117953 113 18410293619015314196
14415360 78 17912906555683855816
15082195 135 18263376823038872724
15183329 4 16845573124074690481
15274700 147 16456879562881173949
15276724 80 18198904700683835281
15448158 71 17318745934121693044
15684393 108 18129922552580138055
19319366 153 18059847359556316479
19427546 62 18411700993340009755
1979834 28 18334860519389028180
20157964 124 18342457028203251193
20554085 129 17560218328640067298
20715895 44 18411415146286461072
21049683 118 18127665301751788898
21133665 82 15118670373106647794
22149856 69 18197522760480292531
23522609 53 17202781319471740257
23559900 14 18189070740686432067
23845131 108 18411417345199804146
249057 25 17060065791589953707
255183 451 17556588642972706574
3004659 81 17489022639838441311
3044373 193 18113344106927818833
394071 54 18334298643541317273
397830 11 17896336847423780465
4073 2 18413385454592834971
4149490 64 18410575059827881331
44555599 121 17772760377615175481
474 4 18272655662386060130
5109719 28 18041010565758104281
5470011 282 18341599401640956223

> <PUBCHEM_SHAPE_MULTIPOLES>
595.45
17.77
5.08
1.87
36.62
2.6
-0.17
-14.72
0.07
-10.18
-2.82
-0.86
-1.69
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1281.08

> <PUBCHEM_SHAPE_VOLUME>
325.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$