7715
  -OEChem-10091916593D

 27 27  0     0  0  0  0  0  0999 V2000
   -2.8361    0.0405    0.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    1.0033    0.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797   -1.3779   -0.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098    0.9023    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647    0.1452    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351    0.6997   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650    0.4133    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963   -0.2660    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -0.8788    0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    1.1009   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -1.4832    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615    0.4964   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195   -0.7957   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019    1.2533   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    1.7838    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841   -0.7457   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -0.1842    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    1.5739    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449    1.0239   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1382    0.2170   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -0.6440    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -1.4382    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390    2.1076   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -2.4868    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8164    1.0319   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756   -1.2657   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382   -1.9761   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  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  2  0  0  0  0
  7 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7715

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.36
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
3 -0.68
4 0.28
5 0.28
6 0.28
7 0.08
8 0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001E2300000005

> <PUBCHEM_MMFF94_ENERGY>
35.1105

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 10303809891237303046
114248 4 17603870009345353881
11471102 20 18041003934106623824
12251169 10 11095879354646163576
12616999 72 18335704935997971214
13167823 11 18412544314763609975
13675066 3 14261354652490563129
14251717 144 18260269616485542538
14251718 22 18413109489056357973
14252887 29 14764634096781802452
14576447 43 18410013217542712542
15477762 27 18335704901891258542
15501527 24 18409176527880387932
17834072 33 18410857676463298365
18186145 218 16732985319053748297
18915474 69 18410854399587900391
200 152 18410294696508455105
20279233 1 16805613555157373688
20281475 54 18342456993822472209
20432913 95 14908184157577253765
20645477 70 18187085010017901730
22485316 2 18341891892106370065
23402539 116 18335699412580468413
23402655 69 18187366493336438620
3060560 45 17385726894063357698
351380 3 18201718475081447855
42 15 12895355482027110673
465052 167 18059860605699200591
522135 26 18260830380115811904
5374978 207 10807935955123795463

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
11.49
1.31
0.82
12.64
0.22
-0.05
2.83
-2.84
-0.5
-0.07
-0.08
0.05
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
497.08

> <PUBCHEM_SHAPE_VOLUME>
148.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$