66990727
  -OEChem-04252406013D

 51 53  0     0  0  0  0  0  0999 V2000
    2.8400   -0.2332    0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    1.2947   -0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942    3.1563   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8199   -2.0325    0.2914 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.4675   -3.2442   -0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -0.0945   -1.2157 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    1.1463   -1.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7018   -2.2288   -0.2433 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5475   -0.8255   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8289   -0.0978    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610   -2.2556   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007   -0.8815    1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327   -3.0365    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3148   -2.3076    2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3777   -2.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766    0.1492   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    0.9355   -1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017    2.2570   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761    2.3152    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    1.5780    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    3.2471    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172    2.7683    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445    0.6096    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8948    0.8054    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -0.5269   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9076   -0.1355    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200   -1.4680   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6700   -1.2722   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4909   -0.8818   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466    0.8954    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141    0.0717    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783   -2.2763    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407   -2.7770   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   -0.3670    2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7861   -0.9090    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9741   -3.1886    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -4.0306    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660   -2.8604    2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013   -2.2829    2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865    1.0811   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    0.8710   -3.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436   -0.4834   -3.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517    1.9074   -1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    0.3635   -2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    0.4401   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    4.1588    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    3.2452    1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104    1.6805    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470   -0.7147   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8691    0.0498    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -2.3413   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 45  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
66990727

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
109
40
39
86
113
85
20
33
10
11
97
57
72
76
102
52
2
124
156
125
38
42
47
120
129
89
150
94
63
99
3
161
157
127
45
123
73
138
84
53
88
159
50
4
51
143
29
22
32
160
112
60
163
80
6
139
78
14
122
103
66
140
8
28
62
82
19
146
55
91
69
77
9
111
133
95
164
101
158
49
75
152
121
105
142
43
58
110
36
148
134
144
98
155
132
131
114
71
27
30
54
17
41
106
100
79
68
145
61
23
5
135
56
70
136
18
147
83
93
104
119
151
35
37
108
107
12
59
153
117
15
74
92
34
65
154
87
31
13
162
16
126
137
21
141
64
48
116
26
44
118
7
115
96
24
67
46
81
25
149
130
128
90

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
15 0.3
16 0.57
17 0.36
18 0.71
19 0.05
2 -0.28
20 0.09
21 -0.15
22 -0.15
23 0.05
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.13
3 -0.57
4 -0.52
45 0.37
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.52
50 0.15
51 0.15
6 -0.66
7 -0.73
8 0.91
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 7 donor
5 2 19 20 21 22 rings
6 23 24 25 26 27 28 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
03FE328700000001

> <PUBCHEM_MMFF94_ENERGY>
57.9898

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.83

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 18201429333704808343
10319688 67 17130439978230004801
10319926 262 17844249515377242068
10622 236 18188207607020715638
10753850 27 18334576862832363077
10939801 23 18200591531581669004
11088757 655 18412536609465537784
11809386 21 18335424543611709505
11963148 33 17838330040709230455
11973863 73 18334304150364189299
1200032 147 11240000075167391612
12107183 9 18129401362372455385
12144603 126 18336282170643971229
12166972 35 18040718077725221068
12342043 65 16485031072056721860
13533116 47 18186807976511927180
13540713 5 18268735898743335057
14068700 675 18411984667329179785
14347332 77 18335703823338113365
14428016 204 11887958757200041643
15183329 4 18041003946680835078
15188451 53 18336541634334685256
15326921 28 17696766463035823257
15519825 34 18337093602521137154
15721738 15 13118001064152373312
17857418 61 18261115136769491364
18393751 57 11815627376430199949
19841028 212 18127411379428085311
20028762 73 18343305881050227246
20843269 155 18411981347398249750
21033648 29 16199589061044522505
21315759 148 16988289668613362156
21585483 132 18260818332876024275
22061861 79 15574724569023922496
23522609 53 18048354160364406549
23569914 152 13769858588224878560
23569943 247 18408042936331372571
2748736 6 9079118821736993811
3004659 81 18339092587063090901
3383291 50 18342178921004159659
3472631 163 8646766694503784544
3504750 166 17901381191686353080
397830 11 17632290173237051360
4058900 60 8862675615877290973
406291 66 18187077309479540266
439807 62 18260552251493826143
50009960 94 17984685969364563463
5047190 6 16444450301188425530
5085150 59 18271240509358639575
5104073 3 17702960244078590441
5718773 13 18408318895741145819
5874358 3 16517075230805724634
59682541 52 14562803344525313040
7970288 3 18411981368973670439
96874 4 18333726901526330722

> <PUBCHEM_SHAPE_MULTIPOLES>
531.94
21.47
3.74
1.61
3.01
0.1
0.3
-23.06
-4.07
2.63
-0.67
-3.07
0.02
-3.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1131.173

> <PUBCHEM_SHAPE_VOLUME>
295

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$