71296139
  -OEChem-10012104083D

 43 42  0     1  0  0  0  0  0999 V2000
   -0.9684   -0.5853   -1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135   -1.6681    0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0828   -1.9404    0.8119 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8601   -0.2799    1.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3061    0.1648    1.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5087    1.4802    0.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971    2.2917   -0.3402 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4603    1.2548   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -0.1322   -0.3083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1067    2.0382   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    2.2894    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577    3.6889   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717   -1.1573   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -1.7712   -1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -1.3502   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -1.9889   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275   -1.1135    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902   -0.7000   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093   -0.8996    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396    0.3785    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    1.5275   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    1.2976   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -0.0884    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    1.8162   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844    2.9515   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    1.2407   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689    2.2606    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    1.4505    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615    3.2153    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275    3.6962   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362    3.8804   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269    4.4271   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   -2.1711   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572   -1.0516   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -2.6974   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -1.0037   -2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521   -2.7561   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680   -2.3696   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553   -0.3249    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    0.0793   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487   -1.2909   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927   -1.6211    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245    0.9914    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 20  1  0  0  0  0
  5 43  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
71296139

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 0.5
11 0.5
12 0.5
13 -0.11
14 0.06
15 0.66
17 0.91
19 0.06
2 -0.57
20 0.66
3 -0.9
4 -0.9
43 0.5
5 -0.65
6 -0.57
7 -1.01
8 0.5
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
3 3 4 17 anion
3 5 6 20 anion
4 14 16 18 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
043FE48B00000001

> <PUBCHEM_MMFF94_ENERGY>
41.5557

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.786

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 11815904418404263683
10670039 82 18337405872524149420
11595378 159 18261380136151590746
12403814 3 18273491277947942735
12596602 18 17385435540883263088
12892183 10 18260821563028488246
13083527 12 18261966244410351509
13583140 156 18052257297814656486
14081887 123 18263370204873979883
14178342 30 17969510294517106646
14787075 74 18042129919332927518
15806764 133 17628655067473242950
17980427 23 17489039206186126457
20510252 161 18338519642625734619
20600515 1 17895490210116420927
21049683 118 17536872174761896313
21069387 34 13334744534864376671
21304303 282 16952232241616768789
21315764 371 16226042332146879960
21344244 78 17983613881455601723
21521721 280 17907294357042814405
21652331 79 18341608239807950774
22182937 141 18127132961465639760
23402539 116 18409158943804606991
23503958 25 18269565948733139788
23557571 272 18339379477729785150
23559900 14 18118698607842953646
3187 122 18259980466044039300
392239 28 18260551151349287130
5104073 3 18267298738803981186
6049 1 17842014198930822631
621550 34 18130235864941806799
7399639 24 18272939284308738566
81228 2 17903390055370200703
9925002 15 17770490142841604095

> <PUBCHEM_SHAPE_MULTIPOLES>
371.39
10.46
3.24
1.36
12.58
2.68
0.13
-1.73
5.48
-2.53
-0.65
-0.38
-0.05
1.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
712.508

> <PUBCHEM_SHAPE_VOLUME>
227

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$