443654
  -OEChem-05052418013D

 56 59  0     1  0  0  0  0  0999 V2000
    1.0974    1.3473   -0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453    0.4657    1.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    3.1284    1.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645    3.9813   -1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    2.3203    2.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332    1.7934   -3.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872   -1.5913   -0.1726 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2023    2.5874    1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -2.9379   -1.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6575   -0.6930   -1.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929   -4.7515    0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377    3.0566    0.7620 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0124    2.8108   -0.7466 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3360    1.9285    1.5183 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5966    2.4698   -1.2175 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9707    1.6142    0.9067 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5664    2.1059   -2.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    0.1112    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812   -1.2164    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    0.9287    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128    0.5287    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -0.7177   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -2.1461    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343    1.3631    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801   -1.1280   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -2.1058   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -3.0503    1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4237    0.9500   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4963   -0.2936   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -2.9811   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -3.9256    1.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369   -3.8910    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -2.0620   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    4.0277    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    1.9953   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    1.0315    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    3.3185   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    2.4743    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841    1.2261   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012    2.9319   -3.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221    2.2712    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    3.7343   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    1.5913    3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    1.0616   -2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660    1.8893    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   -2.1000   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -1.4000   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -3.0842    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2958    1.5993   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572   -4.6295    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013    2.9452    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5283   -1.5771   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551   -5.3046    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689   -2.3477   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186   -1.0254   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615   -2.1418   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 41  1  0  0  0  0
  4 13  1  0  0  0  0
  4 42  1  0  0  0  0
  5 14  1  0  0  0  0
  5 43  1  0  0  0  0
  6 17  1  0  0  0  0
  6 44  1  0  0  0  0
  7 19  2  0  0  0  0
  7 22  1  0  0  0  0
  8 24  1  0  0  0  0
  8 51  1  0  0  0  0
  9 30  1  0  0  0  0
  9 33  1  0  0  0  0
 10 29  1  0  0  0  0
 10 52  1  0  0  0  0
 11 32  1  0  0  0  0
 11 53  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 46  1  0  0  0  0
 26 30  1  0  0  0  0
 26 47  1  0  0  0  0
 27 31  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  CHG  1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
443654

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.56
10 -0.53
11 -0.53
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.09
19 0.85
2 -0.36
20 -0.18
21 0.03
22 0.92
23 0.09
24 0.08
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.68
30 0.08
31 -0.15
32 0.08
33 0.28
4 -0.68
41 0.4
42 0.4
43 0.4
44 0.4
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.45
52 0.45
53 0.45
6 -0.68
7 -0.87
8 -0.53
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 donor
1 9 acceptor
6 1 12 13 14 15 16 rings
6 21 22 24 25 28 29 rings
6 23 26 27 30 31 32 rings
6 7 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
53

> <PUBCHEM_CONFORMER_ID>
0006C50600000001

> <PUBCHEM_MMFF94_ENERGY>
117.1228

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.445

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18271813453348342960
10721379 63 18342463612377650835
11045515 52 17830737551862719627
11578080 2 17756125818383614374
11582403 64 16269365374882031160
12160290 23 17334237000262099154
12788726 201 17107346780180826251
13004483 165 17615979806912031002
133893 2 18338809926727725203
13540713 5 18131065997201316337
14068700 675 18129389198702825412
14415361 192 17606389953332820962
14844126 61 15541580778847626956
15439362 3 18407762538272672317
1813 80 18118391844193561099
20567600 347 18270111465087505451
20600515 1 17340691799220971649
20642791 239 18120681070410116698
23366157 5 18336260163616155491
23419403 2 17980172228886201064
23559900 14 18059282155493813179
23598288 3 17321540931106338386
25222932 49 17414693661431629911
27425 322 17341224328401713281
3298306 158 18199752625315370626
4017518 198 18270399525256623526
4409770 3 17472708403905935174
474 4 18260261988760638459
5081480 168 18263916636593983317
5171179 24 18117263762670094637
5265222 85 18052541268737058488
6669772 16 17416113104566505984
9981440 41 18192711365672783035

> <PUBCHEM_SHAPE_MULTIPOLES>
614.56
9.66
5.89
2.13
15.6
2.67
-0.59
-1.61
-2.56
-9.95
0.35
-1.62
-1.35
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1340.02

> <PUBCHEM_SHAPE_VOLUME>
331.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$