10954516
  -OEChem-09042105553D

 28 27  0     1  0  0  0  0  0999 V2000
    3.4763   -1.9637   -0.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -1.1436    1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473   -0.4193   -1.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9444   -0.5063    0.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    0.3903   -0.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1843    1.4143   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379    0.8686    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375    0.9772   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -0.9603    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    0.7916    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213    0.3664   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413    0.1576    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    0.3234    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908   -0.2963   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416    0.2648   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    1.5986    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    2.3736   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    0.9881    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    1.8305   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274    0.1485   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568    0.8183   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257    0.9618    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    0.2100   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -2.8464   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -0.6277    2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603    1.0652    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    0.6545    2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791   -0.7051   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10954516

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 -0.15
11 -0.15
12 -0.12
13 0.14
14 0.71
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.5
28 0.5
3 -0.65
4 -0.57
5 0.06
6 0.14
8 -0.29
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 hydrophobe
3 1 2 9 anion
3 3 4 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00A7271400000004

> <PUBCHEM_MMFF94_ENERGY>
20.3617

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713

> <PUBCHEM_SHAPE_FINGERPRINT>
13296908 3 18262518087641538156
13533116 47 18059857242660848531
14144814 61 18343868809438575625
14251717 144 18334857225333390370
14252887 29 18409735049727652144
14386348 63 17458348558539868473
15375358 24 17458341970207917752
17834072 33 17917992814969009000
18186145 218 17240770548957685441
19422 9 17988648449939766650
1986462 14 15791730823880160353
200 152 18409727369856927305
20201158 50 17676209074049279144
20279233 1 17167865274467705848
20432913 95 18408610270438002329
20645477 70 18260547814201798190
20671657 53 17968094187922881196
21119208 17 12179839507159887368
212847 35 10663820789097698106
22485316 2 18343018900035699349
2255824 54 18269838790731341060
22646028 1 17989202655381919445
23048698 100 18273218620354396377
23402539 116 16559030498113261493
23557571 272 15719380725289253500
2871803 45 17967532337950274162
300161 21 18273208703564995117
33824 294 18260546732270901386
573450 72 17489872613960628513
58051976 378 17895201034368707196
581208 293 18334013913000287052
94968 8 18261396624599403470
9882013 296 17704354368201661684

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
9.85
1.34
1.19
2.86
0.36
0.23
1.69
-0.5
-1.68
-0.07
1.12
0.11
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.635

> <PUBCHEM_SHAPE_VOLUME>
158.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$