51865779
  -OEChem-05032420283D

 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
    1.9054   -3.3029   -1.8329 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
    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
    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
    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
    3.3550    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
    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
   -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
    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 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  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 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  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 18260547831176270437
10815517 723 18272640277850389318
10939801 23 18340206418691969468
12107698 1 18334295379260384987
12166972 35 17313105267244358366
12422481 6 18201996608352049758
128238 76 18335981987728118276
13560911 43 18040996284247903048
14068700 675 18408041809952382824
14117953 113 18340202999581212085
14395042 24 18341626897932258833
14429380 30 18260270754277154442
14705955 166 16558480682063999401
15001296 14 18195250146690210885
15927050 60 17477209791461845621
17349148 13 17604152532399632090
17686467 74 18335693967347901712
19841028 212 18189899889182621267
20028762 73 18409732854804802258
20764821 26 16394927622825547645
20775530 9 18337096951841272553
208703 8 18261109681665342011
21796203 349 18047507583454537105
25019877 29 17060620027492848111
339767 52 18338229375945862853
439807 62 17894634777469569083
4461854 278 18201730590610015302
463206 1 18267311017883150397
469060 322 18262529078130786592
613672 6 18340480058989001845
9896288 288 18125724487006992889

> <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

$$$$