69136034
  -OEChem-05102418493D

 35 35  0     0  0  0  0  0  0999 V2000
    0.6469    0.4035    0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491   -0.1089    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2783   -0.3306   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7745    0.7671   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270   -0.3804    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.3378    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -0.3103    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337    0.6298   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    0.3518    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071    0.3098    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505    1.8483    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -1.7748   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715   -1.7047   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -2.4368   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    0.7500   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6611    2.4163   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6416   -0.0923    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -0.9596    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -0.9739   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    1.2938    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    1.2566   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288    1.4374    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213    2.2153   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439    2.2063    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971   -2.3680   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -2.2860   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -3.5226   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    1.3775   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    1.4169    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2039    2.0903   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278    2.0853    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6322    3.5103   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6733   -0.7655   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827   -0.7054    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5632    0.1986   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  2  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69136034

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 0.42
11 0.06
12 -0.15
13 -0.15
14 -0.15
15 0.28
17 0.28
2 -0.56
22 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
35 0.4
4 -0.68
5 0.09
6 0.28
7 0.08
8 0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
6 5 7 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
041EEEA200000009

> <PUBCHEM_MMFF94_ENERGY>
44.2503

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17978511163908652235
11315181 36 18113619031520214180
117890 112 18412544306305531084
12091667 2 18411701006065960979
12236239 1 18040715866349715832
12390115 104 18271258118867244073
13533116 47 17775003432833272982
13964095 4 18412267233897002852
14251764 18 18259982669314236970
14729087 3 18342734114077287296
15042514 8 18121222236801706651
15048467 5 18408603647814930368
15242439 84 18060700611176290160
15501527 16 18411140225160785937
15778101 99 18410294704903028745
16079462 125 17846488262790492464
167882 2 18129383687622287279
17093844 174 18341047501820657570
19489759 90 18202563998863525626
200 152 14476966678920329882
20281389 69 18408321099186203072
20621476 66 18409171004399587636
20645477 56 18410011039514109141
20645477 70 16845023316409673038
20681677 155 18333730234742368242
21426921 1 18340204215041651599
220451 1 17458623428769552978
23402539 116 18343578551280125260
23536379 177 18335138696473913914
23559900 14 18202278143700765896
270888 7 18266740169854825433
293599 30 18411136905356768465
300161 21 18341890793022010218
3545911 37 18413672422236098418
4073 2 18113903818945722418
4214541 1 18410855494941626272
42788 4 18410855477867252128
559249 180 18410290328917377778
59755656 215 18342182125122836366
6327066 14 18190453871265771773
7062679 6 18334299760037719852
7226269 152 18202003204963017160
77188 2 16896800161034385407

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
16.53
2.07
0.59
29.74
0.29
0
-9.33
0.03
-3.55
0.01
-0.04
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.16

> <PUBCHEM_SHAPE_VOLUME>
193

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$