7408624
  -OEChem-12282218593D

 36 36  0     1  0  0  0  0  0999 V2000
   -1.3158   -0.2558   -1.9845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -2.8855    1.3432 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2609   -3.4340   -0.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519    1.9245   -1.4236 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2564   -0.2545    0.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    0.9860    1.2326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    1.8355   -0.6974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    1.3818   -0.3361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8299    1.0015    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    0.2095   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -1.3615   -0.1758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7642   -0.1778    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361    2.1707    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543   -1.1965    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    0.1031    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -2.6910    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    0.6138   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    2.0302    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    2.1945   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    0.6785    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613   -1.3539   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    1.2357   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864    2.1990   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665    2.7629   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148    0.0710   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -1.0607    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3028   -0.4670    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974    1.8861    2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394    2.4852    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    3.0323    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230    0.1750    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -1.2510    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -2.0298    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917    0.9075    2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998    0.1908   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469    2.8946    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
7408624

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.57
11 0.19
14 0.18
15 -0.33
16 0.91
17 0.08
18 0.04
2 -0.9
22 0.45
23 0.45
24 0.45
3 -0.9
31 0.37
34 0.27
35 0.15
36 0.15
4 -0.85
5 -0.73
6 0.03
7 -0.57
8 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
1 6 donor
3 2 3 16 anion
3 6 7 18 cation
3 9 12 13 hydrophobe
5 6 7 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00710BF000000001

> <PUBCHEM_MMFF94_ENERGY>
24.7363

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.875

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 12613039452093860189
12173636 292 18271245022757292093
12633257 1 17970913254395572811
12841375 7 11170190913366918736
13583140 156 16443607074248147656
13764800 53 18266743669719642442
14123250 116 18129092497365735728
14787075 74 18270115863608627259
15295992 7 18273218616581324650
15309172 13 18334576845341348497
1741750 31 18341610477517580192
18186145 218 18342177726464382236
201361 129 18127701430657316681
20671657 1 18409728448484413018
21041028 32 17476364898654376738
21524375 3 18410290307088990154
21731228 192 18408318874134414610
21756936 100 18272374217379285144
22182937 141 18197218268188383288
23419403 2 17255746958528386338
23557571 272 17765149858431943782
25 1 18272376330444763180
2637199 183 18271823288923059816
31174 14 17833000347267182937
394222 165 17682354201761858639
458136 41 18266199256581579859
474 4 18340765927611565817
49207404 50 18335154071908350609
57003041 12 18411424999025652131
6049 1 17609510319481257693
633830 44 18130514028551252037
6442390 28 18341066193123151827
7364860 26 17980768138297443079
7808743 9 18192438687106241620
81228 2 17974283523765058250
9882013 296 17603873329170782185

> <PUBCHEM_SHAPE_MULTIPOLES>
332.9
6.69
3.25
1.41
0.02
2.59
0.25
-6.19
-1.3
0.14
-0.37
-0.65
-0.22
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
673.104

> <PUBCHEM_SHAPE_VOLUME>
196.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$