9076354
  -OEChem-04242419593D

 51 54  0     0  0  0  0  0  0999 V2000
    3.2212   -0.3214   -1.5122 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -0.8689   -2.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497    0.3217   -1.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404    1.9871    0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   -0.4488   -0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -1.5284   -0.3520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    1.4103    0.5223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028    1.2989    1.2120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787    1.5040    1.1141 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -1.1570    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076   -2.1738    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -2.4067    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -3.4376    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472   -3.1363    2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255    0.8138   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    1.8311    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    0.6631   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    1.5502    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    2.7181    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820    2.5779    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906    0.4475   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147    0.5469    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4408   -0.2755   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638    0.2453    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190    2.8254   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825   -1.3850   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8457   -0.2834    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8597   -1.9307   -1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9706   -1.3880   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399   -0.4408    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004   -0.7082    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -1.4944    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667   -2.4506   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056   -3.0836    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8565   -2.1334    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915   -3.8940    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230   -4.1693    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -4.0689    2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392   -2.5187    2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -0.1498   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701    3.5205    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    3.2764    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130    2.0934    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    3.8489   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8172    2.4889   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    2.8296   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327   -1.8228   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6396    1.9177    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7074    0.1396    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9866   -2.7892   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9509   -1.8309   -0.7029 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 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  0  0  0  0
  5 21  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 48  1  0  0  0  0
  9 22  2  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 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9076354

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.45
10 0.36
11 0.36
15 -0.01
16 0.08
17 -0.15
18 0.12
19 -0.15
2 -0.65
20 -0.15
21 0.72
22 0.2
24 -0.15
25 0.28
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.65
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.37
47 0.15
48 0.27
49 0.15
5 -0.57
50 0.15
51 0.15
6 -0.85
7 -0.55
8 0.3
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 donor
1 9 acceptor
5 8 9 22 23 24 rings
6 15 16 17 18 19 20 rings
6 23 24 26 27 28 29 rings
6 6 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
7

> <PUBCHEM_CONFORMER_ID>
008A7E8200000001

> <PUBCHEM_MMFF94_ENERGY>
70.0097

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.945

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17608641726543902490
11069576 57 18115877308715047622
11135609 149 17678155153801272470
11186622 123 18198898309160523895
11443803 9 17988083430783312884
12107183 9 18125726678210674993
12166972 35 17968658199303242090
12597179 24 17895478158622499792
13533116 47 18410006659058976211
13782708 43 17822287951417310059
14068700 675 18265330600263739138
14347332 77 18411132507853738761
14565420 104 18056186106801899512
15001296 14 18270112543504397255
15183329 4 18273219686413413077
15250474 111 18343576361438011679
15324115 91 17895204307091237846
15352257 5 17822584888782890547
15799311 1 18334868229250846531
16993427 108 17461137878676606722
17134984 74 18336265759895394187
17857418 61 18410853244516108195
18681886 176 16845016830882935308
19026451 147 18337106770553373170
19315092 285 18411975841028565817
19319366 153 18336547230803627430
1979834 28 16845576396100824054
20028762 73 18342453695431020422
20775530 9 17463971255310810482
21049683 118 17979056508885898384
21421861 104 18340209592345591280
22061861 79 16950565459061282555
23522609 53 18125472836811472945
23559900 14 18040723614106974233
239999 70 18131078159841972772
25222932 49 18343295985640255942
3004659 81 18201446877996735685
3411729 13 17702653497313882616
345986 75 18129943373389455585
3680242 22 18340491054063198051
394071 54 13182729364459602907
397830 11 11887383777391137119
404807 78 17533796058648861594
4073 2 18193840568736315633
439807 62 18333448734301918863
463206 1 18334858303048993987
5104073 3 18060424646980192001
513532 50 18060139847572504818
6823239 73 17489323948894529980
7970288 3 17984712116687637646

> <PUBCHEM_SHAPE_MULTIPOLES>
557.25
16.31
3.57
1.59
25.37
1.07
-0.43
6.26
-0.52
-5.97
1.54
-1.41
0.47
-3.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1201.047

> <PUBCHEM_SHAPE_VOLUME>
306.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$