70561686
  -OEChem-04242417283D

 37 38  0     1  0  0  0  0  0999 V2000
    4.2533    2.1220    2.3067 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7046   -1.2346    0.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    0.7821    1.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658    2.1461   -0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329   -2.2339    0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663   -0.2377   -0.7905 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3202   -0.9103   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916    0.0664   -2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349   -1.2272    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -1.2119    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    1.0520   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -0.9097    1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -1.5371   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307   -0.9020    1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830   -1.5294   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081   -1.2034    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086    0.0193   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019   -0.0287    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622    1.2094   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8489    1.1134   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091    2.3516   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024    2.3035   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055   -0.8927   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673   -1.8333   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032   -0.2157   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3382    0.5837   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146   -0.8581   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    0.7070   -2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -0.6665    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -1.8187   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -0.6529    2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -1.7788   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6306   -0.9426    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802    1.2875   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9338    1.0764   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062    3.2787   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839    3.1929   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70561686

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.06
10 0.09
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.4
17 0.09
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
29 0.15
3 -0.09
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.57
6 0.06
7 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 8 hydrophobe
6 17 18 19 20 21 22 rings
6 9 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0434AF9600000001

> <PUBCHEM_MMFF94_ENERGY>
68.3872

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342457023634185168
10670039 82 18187652353907542052
11128504 68 16056879134775269754
11595378 159 16443338741533779132
12403259 415 18271814561475492570
12596602 18 15792024397273699064
12633257 1 16660362618946378246
12670546 177 17275100652125196407
12969540 114 17846773009857010191
13551218 46 9079111164121742597
14251757 17 18202279225579305296
14251764 38 18188215427961593932
14341114 328 17313105249990441047
14739800 52 18262500542441743240
15209294 21 17603305942679596495
15238133 3 18040152938219589236
15342816 4 12103846748511546346
17959699 21 18410013225742127200
19377110 9 16805608096628513107
20645477 56 18335991887216467255
21033648 29 18340768238720533536
212916 134 18113333124237818930
21388113 180 17985533688276233072
21475661 188 18337947987016308024
21859007 373 18342729686203219392
22289505 5 18271814501910290716
23227448 37 18408603690864616093
23557571 272 18336561489910771255
23559900 14 18125716786263116915
268830 7 16805604823789638734
2838139 119 18409721838012844949
33382 64 9511457840260043415
341906 21 18113898282004597848
3459 39 17822558413955559613
3472631 163 18261392196646312333
34797466 226 17775004617621163541
3680242 22 17968374550640530824
4371632 12 15048888797622114058
474 4 17240777176150291103
5104073 3 17676206857598462459
59682541 35 18115323198653284313
59682541 52 16701731641010389453
7237137 82 16987987440365376911
7808743 9 18261393300500373197
960060 61 14836121074455102808
9981440 41 18113903732761624595

> <PUBCHEM_SHAPE_MULTIPOLES>
431.14
14.07
2.49
1.58
0.02
1.01
-0.34
8.74
3.07
0.79
-0.25
-2.52
0.39
2.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.726

> <PUBCHEM_SHAPE_VOLUME>
243.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$