70557981
  -OEChem-04262416163D

 45 46  0     0  0  0  0  0  0999 V2000
    0.6140    0.8066   -0.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8394   -0.0478    0.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703    0.6801    1.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508   -0.6855   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.5261   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458    0.0036   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163   -0.9466   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123   -3.3145   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895   -1.7040    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    1.4765   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    1.2152   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -2.8710   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059   -0.2749   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -2.2804   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    1.9514   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    1.7362    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405   -3.9263    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    1.1362    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422    2.1361   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4997    0.1756    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2280    0.9359    1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841    1.9357   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269    1.3358    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -1.8899    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374   -3.5224    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -4.2504   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -1.9999    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212    2.4213   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238    1.9638   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -1.9337    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -2.6741   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914   -1.3504   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478    0.2302   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327   -2.0067   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224    2.1360    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927    2.8364   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699   -3.5886    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -4.1214    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059   -4.8679   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166    0.8170    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878    2.6025   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949    0.4671    2.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620    2.2461   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2717    1.1791    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2232    0.2431    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  2 45  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  2  3  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 20  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70557981

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 -0.15
11 -0.15
13 0.2
14 -0.29
15 0.42
16 -0.14
18 -0.15
19 -0.15
2 -0.65
20 0.66
21 -0.15
22 -0.15
23 -0.15
24 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
34 0.15
4 0.03
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.5
5 0.08
6 -0.14
7 -0.15
8 0.14
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 20 anion
6 16 18 19 21 22 23 rings
6 4 5 6 7 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0434A11D00000001

> <PUBCHEM_MMFF94_ENERGY>
55.8451

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17773602611980403073
10674148 151 17775294876713764920
10838868 217 17188988817221035409
12592029 89 18408882958027604904
12633257 1 18339640173675998133
12788726 201 17333364005410000582
13140716 1 18122627425309133189
13533116 47 18272369750180384523
13540713 4 18043243553525063557
14022349 108 18412824655499793359
14028597 1 17775007864816848152
14617045 38 18409733972017856750
14739800 52 17489585641410105009
14790565 3 18193000541273271092
15006816 218 18410001136015967438
15927050 60 18340208608804031174
18785283 64 18336264561715433114
20028762 73 17766839798914182631
22182313 1 18041266665750999557
23559900 14 18190170188015948710
25147074 1 17988630909794899551
3298306 158 18410847781364882132
3411729 13 18412831278260170927
3633792 109 18340194195594398829
4093350 32 17560813103974181583
465052 167 17458343073851131841
5104073 3 18269009630815950131
5265222 85 18119819255985832012
5385378 56 18413390934332372562
58807428 26 18337668719230514871
59755656 215 18409728460815323340
59755656 520 17988924521610339949
633830 44 17702657907612376540

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
12.56
3.68
1.26
11.78
4.37
0.38
-2.99
4.8
-6.89
-0.44
0.39
-0.53
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
951.063

> <PUBCHEM_SHAPE_VOLUME>
257.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$