51865779
  -OEChem-05221309233D

 64 66  0     1  0  0  0  0  0999 V2000
   -2.5111    3.0788    1.4154 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676    3.4478   -0.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054   -2.5964   -1.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1731   -2.2946    0.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   -1.2092   -0.5571 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9289    1.6751   -1.5119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940    2.0047   -0.7045 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534   -0.0742   -0.1013 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8547   -2.2349   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -1.8249    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    0.8967   -1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -0.5457    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -0.7547    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054   -3.3029   -1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -0.8812    1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3877   -0.6455   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004    2.9032   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310   -1.3165    2.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139   -1.0810    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356   -1.4165    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773    3.5058   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677    3.1457   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699    3.8591    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385    1.8698    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998    0.7932    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -0.3980   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5881    0.9446    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -1.4380   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171   -0.0952    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2578   -1.2866    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682   -2.6702   -1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3615   -2.0585    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -0.8155   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    0.4932    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183   -2.5520    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112   -2.3334    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -1.7433   -2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035   -2.7062   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550    0.4035   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281    1.6072   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -1.2282    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -0.0573    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104   -3.9134   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -2.8755   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -3.9929   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -0.1936    2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    1.2924   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569   -0.8014    2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345   -0.4061   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7263   -1.5761    3.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736   -1.1616   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903   -1.7558    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    3.1983   -2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013    4.5953   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    4.7709    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -0.4710   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624    1.8542    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4206    0.0943    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -1.9331   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -2.6041   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -3.6586   -2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9739   -2.9634    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9525   -1.2401    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1430   -1.9076    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  2  0  0  0  0
  3 28  1  0  0  0  0
  3 31  1  0  0  0  0
  4 30  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 47  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 34  1  0  0  0  0
  9 14  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 46  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  1  0  0  0  0
 15 48  1  0  0  0  0
 16 19  2  0  0  0  0
 16 49  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  2  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
51865779

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
159
60
84
23
10
130
137
4
135
161
6
129
115
151
74
94
117
27
118
52
15
116
160
104
127
70
156
55
121
8
155
77
122
105
21
5
26
132
120
71
7
41
76
66
97
11
75
149
22
112
154
63
95
110
72
158
51
67
109
123
108
14
111
35
141
128
140
102
82
64
146
47
134
98
100
20
34
32
17
44
96
69
89
3
114
48
107
68
88
113
73
18
81
78
126
83
125
101
45
59
43
31
53
54
42
16
91
49
124
131
144
61
150
148
58
119
86
30
90
62
87
56
142
143
138
28
145
50
57
12
103
133
29
25
92
39
33
99
13
79
2
153
37
147
36
38
157
85
93
24
80
19
106
46
152
65
9
136
139

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.08
10 0.5
11 0.3
12 -0.14
15 -0.15
16 -0.15
17 0.57
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.24
22 0.05
23 -0.11
24 0.33
25 0.05
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.36
30 0.08
31 0.28
32 0.28
33 0.45
4 -0.36
47 0.37
48 0.15
49 0.15
5 -0.96
50 0.15
51 0.15
52 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.73
7 -0.57
8 0.65
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
1 7 acceptor
5 1 7 22 23 24 rings
6 12 15 16 18 19 20 rings
6 25 26 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
031768B300000001

> <PUBCHEM_MMFF94_ENERGY>
99.5618

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18272652341801554533
10815517 723 18260559896351374150
10939801 23 18337108944112669116
12107698 1 18343019982551951067
12166972 35 17346597460873272030
12422481 6 18187088377435675230
128238 76 18341333375245013508
13560911 43 18059858324618021704
14068700 675 18413389838804852584
14117953 113 18337112362589840477
14395042 24 18335688465695411729
14429380 30 18272929418762837642
14705955 166 16515954978210689449
15001296 14 18193553364041168997
15927050 60 17470723312808094325
17349148 13 17632010948706905818
17686467 74 18341621395878536464
19841028 212 18199185097375465043
20028762 73 18411697694968539858
20764821 26 16391277660833159037
20775530 9 18340218409517953769
208703 8 18272090491407039035
21796203 349 18053347025285146001
25019877 29 17022621949313962479
339767 52 18339085985698213573
439807 62 17917989456710518843
4461854 278 18187354394472465478
463206 1 18265889156074907709
469060 322 18270671094878454048
613672 6 18336835306786668541
9896288 288 18119245309797644793

> <PUBCHEM_SHAPE_MULTIPOLES>
629.84
15.83
4.76
1.76
0.31
3.57
-0.15
-13.38
-7.66
2.88
1.48
-1.47
-0.57
-1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1310.072

> <PUBCHEM_SHAPE_VOLUME>
362.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$