76801427
  -OEChem-09042102593D

 57 59  0     1  0  0  0  0  0999 V2000
    0.0107    0.6608    2.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634    1.4325    0.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091    0.0896    0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   -2.4341   -1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477    3.3073   -0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    1.6179   -1.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   -3.9333   -2.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    1.3378    1.2767 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6395    2.2444    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    0.2763    0.2430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1875   -0.9031    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -0.6189    2.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922    3.0069   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    3.2152    1.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087   -2.1605    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -1.5605    2.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822   -3.1354    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -2.8310    2.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    2.1022   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -4.4463    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422    0.8270   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143   -3.6824   -1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -4.7004   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895    1.0935   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    0.5089   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136    1.2027   -1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4993    1.3563   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    0.0945   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    2.3633   -2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4031    2.7735   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9096    0.8958   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385    1.9440    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    0.4731   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    3.9072   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    2.3968   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    3.3644   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    4.0711    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.7155    2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    3.6474    2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -1.3253    3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733   -3.5809    2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -5.2101    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -5.6762   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518    0.1892    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688   -0.4905    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -0.3225   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831   -0.7265   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8332    0.4776   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    2.9226   -2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418    3.0564   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0818    2.0017   -3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870    3.1724   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0021    3.4337   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863    2.8442   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    1.5122    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.9788   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9535   -0.1468    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  2  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 20 42  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76801427

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 0.42
11 -0.14
12 0.08
15 0.08
16 -0.15
17 0.03
18 -0.15
19 0.71
2 -0.43
20 -0.18
21 0.71
22 0.71
23 -0.14
24 -0.14
25 -0.14
26 -0.28
27 -0.28
28 0.14
29 0.14
3 -0.43
30 0.14
31 0.14
4 -0.23
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.57
6 -0.57
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 26 28 29 hydrophobe
3 27 30 31 hydrophobe
3 9 13 14 hydrophobe
5 1 8 10 11 12 rings
6 11 12 15 16 17 18 rings
6 4 15 17 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0493E59300000002

> <PUBCHEM_MMFF94_ENERGY>
100.5413

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.872

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17748832933798021245
10483366 6 18271251521364694582
10673678 19 18187932729182434581
10721379 63 17899421882965595969
107951 10 17604160319243957074
11200772 48 18337965600909109604
11421498 54 17988373572476370337
11445158 3 15503749980906903040
11488393 25 18190751834083172947
11578080 2 16409017760918724506
11763715 3 16380855441511251394
12156800 1 17843373389045884070
12160290 23 17465635181401378641
12788726 201 17325753173032156993
15420108 30 17836601466649103513
15475509 84 8192595915155659558
15484559 13 18336261266995436678
15664445 248 17686619044088503875
15775530 1 17406821260502153345
16114785 44 17611467823572043217
17809404 112 17773321347630630036
1813 80 17763172545667452147
19309040 13 15070910856660458662
20465049 17 18413107290486880437
20739085 24 17913183396701434027
20775530 9 17266684080468994222
21133410 230 17390552693125892858
21133665 82 18334586716288986172
21344244 181 18201166523995602084
21344244 246 18339085865492143246
23419403 2 17538046555847561011
23558518 356 17543050733940186137
3027735 51 18056497070786284084
3298306 158 18335422378515311778
3411729 13 18114179675588199325
3729539 64 18340781364071986030
38695281 34 18412260644931867517
44802255 64 17751386043163614564
46194498 28 18044648695073082405
469060 322 12560517933646504010
484985 159 17127933297707851814
5104073 3 10447064244220818781
59025328 239 16331594619004880446
81228 2 17184171281421902705

> <PUBCHEM_SHAPE_MULTIPOLES>
596.88
9.76
6.06
2.39
9.99
6.67
0.58
-11.27
-7.43
-2.92
-1.62
-1.54
1.13
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1278.514

> <PUBCHEM_SHAPE_VOLUME>
329.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$