70617683
  -OEChem-05052416003D

 33 33  0     1  0  0  0  0  0999 V2000
   -5.1593    1.8364   -0.2987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258    0.3835   -0.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518    1.5614   -0.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575    0.7202   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -0.5906    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -0.6664    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -0.8047   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078   -0.8757   -0.1583 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5850    0.6767   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327    1.9482    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -0.1972    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.2044   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -0.2665    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -1.2737   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423   -1.7558    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710    0.5088   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805    0.8215   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -0.7281    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949   -1.4451   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -1.3189   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260    1.5841   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823   -0.1789   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9210    0.5920    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510    2.8534    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668    2.1095    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    1.8560    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    0.2201    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -1.5707   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    0.1037    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -1.6951   -2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -1.2920    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082   -1.9203    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -2.7370    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70617683

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.06
11 -0.15
12 -0.15
13 -0.15
14 -0.15
16 0.66
2 -0.09
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
5 0.14
6 -0.14
7 -0.14
8 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 3 acceptor
3 4 9 10 hydrophobe
6 6 7 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
04358A5300000001

> <PUBCHEM_MMFF94_ENERGY>
33.3912

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 14635164455185780052
11132069 177 16298100995025093390
12251169 10 13406799925604706520
12596602 18 14707217612280216756
12633257 1 16370997577197656724
12670543 26 17060064696594578868
12670546 177 17131546245128738404
13214271 11 18408604798776456199
13675066 3 16153708678727148943
13705890 14 10663821880024769870
13760787 19 18408882945190799402
13760787 5 17060069129027481262
14252887 29 13695862602600580752
14289901 80 18041564766419862946
14350558 41 9727636133107005024
14911166 2 16774077384272005542
14993402 34 15410891855595416903
15209294 21 17385438821510211700
16945 1 16630527332151112570
17834072 32 18341894103866977357
17834072 8 18130795547215678932
18186145 218 17749383759185125194
19026448 4 18335146401192146770
19026448 5 18114454630646409642
200 152 9727640496936222006
20645476 183 18201996681514433846
20645477 56 18261115153859540375
20645477 70 17631457778056946886
20871999 31 18130496535418357559
21339142 149 17386291003399583995
21637258 2 11239995612248081900
21652331 79 18333729104702050780
22854114 59 16443061690531248622
23114952 82 17701270135006457398
231179 274 18342741819074166158
23402539 116 18334009531653753318
23402655 69 17632008638246667309
23493267 7 18411698807143277042
23557571 272 18337401533836857843
23559900 14 18340767018755285626
2748010 2 16413208987896799138
2838139 119 18410002239416939484
3060560 45 15554436380146420700
33382 64 10159699113839945381
351380 180 18410290311542121972
3545911 37 18334297565008315740
4047638 21 18335704901316349542
4175511 318 17917995022502896318
474 4 17748831842849667756
5104073 3 18113897160712159858
58051976 378 17917715677819349836
633830 44 18187641462023030910
8272917 22 18335419011730995922

> <PUBCHEM_SHAPE_MULTIPOLES>
319.4
10.21
1.83
1.01
1.18
0.52
0.06
6.25
-0.96
-1.02
-0.05
0.04
-0.28
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.196

> <PUBCHEM_SHAPE_VOLUME>
190.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$