70637068
  -OEChem-05072411523D

 38 38  0     1  0  0  0  0  0999 V2000
   -2.5092   -0.7249    0.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195   -0.6321   -1.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    0.6178    0.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -1.6031   -0.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523    0.1733    0.1077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4325    1.4547   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185    0.4864    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8475    1.1694   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -0.7005    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.7711   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -0.6512    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963   -1.8600    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    0.4836    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800   -1.8353   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    0.5081    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -0.6252   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271    1.1416   -1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936    1.8264    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511   -0.4169    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9197    2.0342   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776    2.0798    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494    1.0561   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191    1.0888    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4026    0.5802    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3868    2.1087   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8437    0.6225   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -0.1657    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -2.7848   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    1.4004    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719   -0.1243   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -2.7496   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    1.4504    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8584    0.3617   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962    1.2825   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    2.0638   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869    1.5371    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5726    1.9666    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945    2.7879    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70637068

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 0.28
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.63
2 -0.68
28 0.15
29 0.15
3 -0.43
30 0.4
31 0.15
32 0.15
4 -0.57
5 0.28
7 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 4 acceptor
1 8 hydrophobe
3 10 17 18 hydrophobe
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0435D60C00000001

> <PUBCHEM_MMFF94_ENERGY>
46.7622

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18340771554197863818
117890 112 18113899372820964792
12403259 118 17823703155925653232
12596602 18 15574720221937413425
12670543 26 18131077004263453412
12714333 28 18411698785815866825
12969540 114 18342729732677447348
13533116 47 16733537226957248354
13675066 3 12829479394338009866
13685833 64 10592038072993178925
13740256 8 10303809895495295137
14123256 34 9583522048453161393
14251764 18 10737294549405654086
14341114 176 8934707921205171711
14350574 20 10087643702183044984
14455015 7 9943807789665135121
14528608 73 18202001036088583924
15048467 5 18187085061335787701
15475509 35 12031510922223597620
15501527 24 18059851753950678281
17834072 33 17989486329118121871
1813 80 11383840385061990738
18222031 100 14333404540966726731
20281389 69 17313101909207719253
20612939 158 18340772528971167743
20645477 70 18201163144184011246
21150785 3 16773791524149724325
21637258 2 13326856595549441964
23402539 116 18411132554480966717
23402655 69 18273213067552168947
23559900 14 17274531135330212625
2767999 5 18334573555349089384
2838139 119 18334287686694792068
2916195 48 17748828506039821737
293599 30 18409450297216076081
29717793 49 17489029249381166110
300161 21 18412822495036077019
312425 54 14201400520800548280
33382 64 12679468572873291085
34797466 226 15841546400930506856
34934 24 18411415146439461186
351380 3 10663825161031799900
3759504 43 18114748242821137659
4072396 5 18335690620982731018
4340502 62 16443064984628721249
465052 167 9223230758564850128
5104073 3 18261117339897876195
5207 217 18411980291284635867
53917941 68 18270952561307505559
59682541 52 17703242732651265204
8863177 126 11239698812923297341

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
15.08
1.8
0.98
9.8
0.31
-0.18
-10.14
-3.92
-0.87
-0.06
-0.48
-0.23
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.434

> <PUBCHEM_SHAPE_VOLUME>
204.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$