70633853
  -OEChem-04172423333D

 59 63  0     1  0  0  0  0  0999 V2000
   -7.2564   -0.2295   -0.1201 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    2.6682    1.3854 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -2.4662    1.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026    1.3865    0.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7919    0.3623    0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8361    0.1262   -1.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0543   -1.8315   -0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3739    0.0444   -1.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3843    0.3210    0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    1.7523   -0.6139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1050    0.8141    0.5616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5150    1.3829   -1.3458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0363   -0.4066    0.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1349    0.1722   -0.6897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1926    1.3554   -2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    0.4768    0.9490 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0014   -0.6160    0.0505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3118   -1.5805   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066   -1.8819    0.0530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6295   -0.9235    1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    1.7557    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263   -0.8782    0.3976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4052    0.5662    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.4787    1.4090 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2441    0.4746    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -1.5954    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -1.7819   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6733   -0.1014   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028    0.7899   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -1.4714   -1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8585   -0.1634   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    2.7943   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260    1.3696    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    2.1520   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908   -0.5605   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    0.4151   -2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    2.1453   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111    0.0730    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915   -0.2277   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -1.3994   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -2.4847   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295   -2.6392   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929   -0.1337    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -1.3538    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819   -1.6994    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725    2.4629    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107    2.2737    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088    1.1122    2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741   -1.1418    2.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055   -1.5647    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749   -2.6557    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149   -2.7730   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -3.2785    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -1.1813   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991    0.1350   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840    1.7602   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901   -2.1717   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8346   -2.4151   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2229   -0.1462   -2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 53  1  0  0  0  0
  4 23  2  0  0  0  0
  5 28  1  0  0  0  0
  6 31  2  0  0  0  0
  7 58  1  0  0  0  0
  8 59  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 29  2  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 30  2  0  0  0  0
 27 52  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70633853

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.51
10 -0.19
11 0.09
12 -0.19
14 0.16
15 -0.2
19 0.28
2 -0.34
22 0.28
23 0.45
24 0.48
25 -0.28
27 -0.29
28 0.34
29 -0.14
3 -0.68
30 -0.14
31 0.54
32 0.1
34 0.1
36 0.1
37 0.1
4 -0.57
5 -0.55
52 0.15
53 0.4
56 0.15
57 0.15
58 0.5
59 0.5
6 -0.57
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
6 10 11 12 13 14 15 rings
6 11 13 16 17 18 19 rings
6 16 17 21 22 24 25 rings
6 22 25 27 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0435C97D00000001

> <PUBCHEM_MMFF94_ENERGY>
64.7679

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.081

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18333454253360910852
10366900 7 18260271806665526322
10906281 52 17386300796114785997
11578080 2 15696567061778246378
11963148 33 18040708186923064795
12011746 2 18333453140363020343
12166972 35 16845292743623316745
12236239 1 16702020881066061369
12516196 113 18040152912127980445
12730499 353 18411698785842461514
12788726 201 16588021282026178796
13533116 47 17561361807420712248
13617811 41 17821449066552002276
13782708 43 18339078194596026335
14170010 4 18334294284444832677
14840074 17 18335417959315991031
14955137 171 18335706087228879549
15183329 4 17703792513707656343
15840311 113 18201156637730518269
15849732 13 18409168827209670455
16728300 4 12965465738479076348
16728433 281 16734925872364267405
18222031 100 17894347774558939301
18608769 82 18337390538725880790
20105231 36 18202293502525610567
20511986 3 13190340214022057289
20691752 17 17968921102798770554
20715895 44 8502651510770550428
21150785 3 17822015315361572613
21267235 1 17846504716045221001
21521721 280 18411418436278713595
21781051 124 18113623391271320538
221357 26 18273497849585385576
23522609 53 18119273703927210908
23559900 14 17968384536370597213
23569943 247 18194968431080294259
24771750 20 16011314368156349143
3009799 131 16081371847759490197
335352 9 18272091609116212148
34797466 226 17775286079607698005
4093350 32 17131830993492890520
4340502 62 18342730858027515633
465052 167 17489591164273868892
54039377 194 17702391655091767582
57527306 92 16660370307512799772
59755656 215 18334288756695036455

> <PUBCHEM_SHAPE_MULTIPOLES>
593.46
17.44
2.1
1.64
29.5
0.17
-0.21
1.73
-4.21
-1.59
0.41
-1.42
-0.23
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1271.555

> <PUBCHEM_SHAPE_VOLUME>
332

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$