70631065
  -OEChem-05062413153D

 40 42  0     1  0  0  0  0  0999 V2000
   -3.3822   -1.5200   -0.1535 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -1.4049   -0.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379    1.8916    0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    0.9657   -1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    0.5093    0.1484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -1.6474    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -0.3790    0.3573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8423   -0.7975    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -1.9330   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -1.1104   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    0.0392   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    1.0038    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -3.0073    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -3.2929    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183   -3.8300    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053   -0.8468    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    0.8836   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727    0.3837   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    2.3607    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8193    1.7336   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436    2.7109    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983    3.1414   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    4.1458    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -0.1553    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -0.0540   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -3.4834    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -3.9380    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -1.0302    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552   -1.7917    1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022   -0.1099    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182   -4.8878    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2400   -0.3739   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379    3.1323    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8661    2.0218   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321    3.7558    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789    3.0050   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    3.5005   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    5.1150    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641    3.7916    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957    4.2794    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 31  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70631065

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 -0.15
11 0.04
12 0.23
13 -0.15
14 -0.15
15 -0.15
17 0.66
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.28
25 0.15
26 0.15
27 0.15
3 -0.43
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.57
6 0.05
7 0.34
8 0.33
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 acceptor
1 5 acceptor
5 1 5 8 11 12 rings
6 11 12 18 19 20 21 rings
6 6 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0435BE9900000001

> <PUBCHEM_MMFF94_ENERGY>
58.1698

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17473262072256623650
10937287 8 18337955692034350790
12107183 9 18335685179913288464
12173636 292 18265615570784834790
12403260 363 18338501024048300322
12769317 202 18340758239577920841
12788726 201 17178011800103323014
13590594 115 17330287064964048666
13955234 65 18191027807275972867
13965767 371 18041268933646679710
14251764 38 18410293592511839033
14251764 75 18339091495914992256
14429114 114 18413668015542592185
14466204 15 18192986029237524338
14468879 13 18261401095148578497
14528608 73 18411982417187842263
14739800 52 18124019390129597248
14790565 3 18340772538172980241
14848178 96 18412544288672085321
14849402 71 18336828576926395034
15142526 21 18333449841839167755
1768 85 18339938034453811073
17810953 82 18408605838169240620
17834072 32 18410013273129244112
18681886 176 18053095121269622163
19427546 62 18336829693739412451
20715895 44 18338793420873260632
21033648 144 18113606919675490701
21049683 118 17676483934971702467
21315764 268 18261949657220377805
21734292 116 18411981368947426437
21864079 5 18339080492508635038
22950370 63 9367350352981674415
23227448 37 18413106156731539727
23559900 14 18267584594146627963
245318 6 17751376176933457980
2838139 119 18412822503720937822
3246875 12 18266741458159703083
34797466 226 17918002676451200597
474 4 18334860459364935323
5104073 3 18187363259194390867
6328613 192 18260555567546078812
633830 44 18413666907155595846
6371009 1 18339062814128131488
67856867 119 18336260129240715931
7064713 232 18260830457488858596
7288768 16 18041838548972840394
7808743 9 18122904497981119936
960060 61 11887659689367353699
9981440 41 18262801890253374267

> <PUBCHEM_SHAPE_MULTIPOLES>
454.59
12.66
4.96
0.82
3.91
0.89
0.1
13.74
-0.56
-4.34
-0.71
-0.7
0.13
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
967.716

> <PUBCHEM_SHAPE_VOLUME>
255

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$