7016067
  -OEChem-06042102473D

 30 29  0     1  0  0  0  0  0999 V2000
    2.3423   -0.4152   -1.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920    0.0784    1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -2.4099   -0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184   -2.9596    0.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656    1.7407   -1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    1.9702    0.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629    0.1456   -0.1448 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    2.1195    0.8247 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    1.2355   -0.1322 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0203    0.3366   -0.8564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2849   -0.6109    0.3585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9504    0.4317    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828   -0.2062   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.6197    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -2.1055    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    1.2688   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858    1.8605   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438    0.9751   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632   -0.4118    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    0.4018   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355   -0.7686    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.4411   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -1.2152   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591   -0.0940    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155   -1.3380    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    2.6418    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    1.5744    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088   -0.9409   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -3.3787   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7718    2.6960   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7016067

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 0.28
11 0.36
12 0.57
13 0.06
15 0.66
16 0.66
2 -0.57
20 0.37
26 0.36
27 0.36
28 0.4
29 0.5
3 -0.65
30 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.73
8 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
3 3 4 15 anion
3 5 6 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
006B0E8300000001

> <PUBCHEM_MMFF94_ENERGY>
21.4149

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.017

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18269835487769290336
12500047 106 18408882958249170510
12716758 59 18410856606889724288
12932764 1 18264787617116949690
15279308 100 18409446994539310180
15375358 24 17989203738146207518
15775835 57 17967529043341495901
16945 1 18199766790001416258
17134986 127 18334849472880744909
18186145 218 18271812289132104076
18522853 266 18334017220072513550
19049666 15 18272942638841109386
20201158 50 17846226548641734478
20233049 118 18189047612609121020
20510252 161 18267583696703503163
20645476 183 18040713654088312315
20645477 56 18337672034903348929
20671657 53 14476954571460348064
21524375 3 18261109621920635587
22802520 49 18201446929404357312
23526113 38 17775008955596278030
23557571 272 18050011283268508356
23559900 14 18343025463705693590
25 1 18269282257247394341
2748010 2 18199754806931780120
3060560 45 18265040358620408837
6049 1 18127144175851778016
74978 22 18409165541085012752
81228 2 18046910656457474179

> <PUBCHEM_SHAPE_MULTIPOLES>
284.09
5.83
2.56
1.21
0.95
1.24
0.09
-2.37
1.24
-1.74
-0.29
0.43
-0.17
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
555.393

> <PUBCHEM_SHAPE_VOLUME>
169.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
