51360525
  -OEChem-04262414363D

 66 70  0     1  0  0  0  0  0999 V2000
   -1.3505    2.5677    1.6595 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    1.8116    2.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095    3.9938    1.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759    1.5971   -2.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -4.0638   -0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233    2.2752   -0.0018 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9783    1.7642   -0.4349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223   -2.5742   -0.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1533   -1.1692    0.8324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399   -2.3895    0.9426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    2.9720   -1.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9582    1.8066    1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094    2.3798    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296    2.0563   -1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    0.9000   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    3.4308   -2.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0285    0.7928   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    0.7312   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424   -0.5991   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    1.2634   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    0.0426    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894   -1.4804   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706    0.4184   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    1.1069   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -0.1139    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052    0.2557    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -3.8157   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451   -0.8465   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8495    1.2249    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -3.7322    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296   -0.9797   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805   -1.9058   -1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341    1.0915    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8741   -0.0106    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -3.3794    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -3.5016    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766   -3.9209   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062    3.8859   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403    0.7251    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501    2.0096    2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004    2.2107    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056    3.4635    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    0.6434   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    0.1606    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    2.5917   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    4.0076   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    4.0675   -2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2349    0.7838   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9597    1.0991   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276    1.7932   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -0.3872    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911   -1.4264   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    1.5256   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -0.6564    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -4.1023   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128   -4.5860    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681    2.0912    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6453   -1.8317   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6402   -2.6957   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609   -1.4842   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544   -2.3862   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    1.8460    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9521   -0.1142    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -3.0709    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775   -3.3082    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -4.1489   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 30  1  0  0  0  0
  5 37  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 50  1  0  0  0  0
 21 25  2  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 57  1  0  0  0  0
 30 35  2  0  0  0  0
 31 34  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 34  2  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 36  1  0  0  0  0
 35 64  1  0  0  0  0
 36 37  2  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51360525

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 1.33
10 -0.42
11 0.42
12 0.11
13 0.3
14 0.57
15 0.5
17 0.48
18 -0.14
19 0.05
2 -0.65
20 -0.15
21 -0.15
22 -0.3
24 -0.15
25 -0.15
27 0.44
28 -0.14
29 -0.15
3 -0.65
30 -0.04
31 -0.15
32 0.14
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.01
4 -0.57
5 -0.28
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
57 0.15
58 0.15
6 -0.85
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 -0.66
8 0.31
9 -0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 5 30 35 36 37 rings
5 8 9 10 19 22 rings
6 18 20 21 23 24 25 rings
6 26 28 29 31 33 34 rings
7 1 6 7 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
2

> <PUBCHEM_CONFORMER_ID>
030FB30D00000001

> <PUBCHEM_MMFF94_ENERGY>
81.2152

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.694

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17702678653032345745
10815517 723 18260266373938156774
11135926 11 18335980870809787637
11434127 23 18201717293749320028
12104220 1 18343019974220940376
12128747 34 18059580153199025926
12522641 33 17972023766316315637
12788726 201 18194418898930901806
13383665 225 18042415802449603324
14117953 113 18333446543757426261
14394314 77 18343027658107227129
14725015 67 18194681699685715147
15021287 119 17095525123611757166
15297060 5 18272655623636344443
15351339 4 18335408063289926035
15439362 3 17541365857019623597
17627616 140 18116430332640417010
19311894 1 18045499965575338674
19611394 137 18131068294877269304
19958102 18 18337670819881187550
21796203 349 17753366259104946217
244849 19 17560221631670410234
3383291 50 18261956378744710219
4073 2 18272090475033907876
469060 322 18188221956875710457
5085150 59 18342166744692585474
56638632 33 18124035895356781257
59755656 520 18341335474845873832
70634741 139 18336829805471592988
7226269 152 18343020029570030138

> <PUBCHEM_SHAPE_MULTIPOLES>
716.91
15.09
5.44
1.77
28.62
4.32
-0.09
0.41
0.24
-6.58
-0.27
-1.17
-1.49
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1537.774

> <PUBCHEM_SHAPE_VOLUME>
398

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$