56593114
  -OEChem-04162414283D

 52 55  0     0  0  0  0  0  0999 V2000
   -3.1903    2.3360   -1.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.0458    1.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245    0.7506    0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574    1.2374   -0.8291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    0.5192    0.0979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069    1.9034   -1.7458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7761   -0.8244    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715    0.6660    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594   -1.4497    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5689    1.3829    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -0.6857    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0589   -1.5573    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327    1.4764   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    0.0364    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    0.6828   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -1.4730    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703    0.8043    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    1.5209   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -2.2552    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    0.3909   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349   -2.0267   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    1.8974    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -3.5911    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    1.0706   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -3.3626   -1.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    2.5772    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023   -4.1448   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062    2.1638    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6433   -0.9188    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0847    0.7819   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6987    1.1319    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442   -2.4958    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210   -1.4509   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    2.4375    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833    1.3503    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -0.7887    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723   -1.1179   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2454   -1.4968   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9221   -1.1257    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9980   -2.6157    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677    1.8751   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -1.8465    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691   -0.4309   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811   -1.4530   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    2.2444    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -0.5230    1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724   -4.2002    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    0.7545   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -3.7936   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    3.4306    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -5.1848   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4535    2.6948    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  1  0  0  0  0
  2 46  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 21 25  2  0  0  0  0
 21 44  1  0  0  0  0
 22 26  2  0  0  0  0
 22 45  1  0  0  0  0
 23 27  2  0  0  0  0
 23 47  1  0  0  0  0
 24 28  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593114

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
119
130
108
123
70
42
81
151
44
35
101
152
83
53
114
92
60
58
76
28
65
82
79
3
148
142
103
143
7
131
85
73
2
166
72
41
139
109
10
158
64
126
102
25
121
122
104
146
145
18
86
154
77
95
29
75
4
15
138
112
125
100
54
136
63
57
132
5
45
160
90
26
153
157
167
96
162
88
84
127
61
37
93
34
156
87
144
71
59
50
78
55
110
120
43
14
141
99
20
31
113
9
111
39
36
62
128
68
106
52
22
150
67
134
56
89
11
80
74
32
147
165
48
51
98
33
137
47
19
116
163
8
168
97
159
105
6
30
40
155
91
49
94
115
135
69
117
66
38
133
118
149
140
16
129
17
107
21
24
161
164
23
12
13
124
27
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 0.3
11 0.3
13 0.64
14 0.75
15 0.11
16 -0.14
17 -0.14
18 0.14
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.66
4 0.83
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.4
47 0.15
48 0.15
49 0.15
5 -0.71
50 0.15
51 0.15
52 0.15
6 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 5 acceptor
1 6 acceptor
5 4 5 6 15 18 rings
6 16 19 21 23 25 27 rings
6 17 20 22 24 26 28 rings
6 3 7 8 9 10 11 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>
1

> <PUBCHEM_CONFORMER_ID>
035F8ADA00000001

> <PUBCHEM_MMFF94_ENERGY>
90.8784

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.737

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18341333409436213256
10369192 42 18335139838883169236
10675989 125 15453378797696266340
10906281 52 17749970953849163265
11070050 100 18059277860188576634
11421498 54 17203339883530108042
11475781 23 17096348563774838261
11488393 25 18267316348170284146
11552529 35 18131345341504950135
11963148 33 18114459079837572027
12107183 9 17695640550079508689
12293681 25 17605301551841480370
12422481 6 18191280759748994954
12596602 18 17632026320679604059
12623949 98 18341623568414914023
12730499 353 18412830192034189944
12892183 10 18343305847307381009
13257819 37 18189356696215509006
13383665 225 17896335648616942805
13533116 47 18272369712279883945
13540713 4 18115861898113563301
13583140 156 18059849559175592949
13911882 115 18335149691020797859
13955234 65 18341890741266157698
14347424 109 18269562629071845977
1454969 45 18189338042260211453
146900 427 18273213110064154608
14790565 3 18195529426886236308
14840074 17 18263639731172298909
14863182 85 18261120694214560302
15183329 4 9295026660219305657
16126227 98 18052535762610344016
16992610 120 18120387695071501276
17349148 13 14418135075956757528
17913733 40 18272079513865970784
1813 80 17240493489945671453
18785283 64 18337949000971123834
19315958 150 18411707565499237833
1979834 28 18336270119070571033
20028762 73 18265054815285011775
20465049 17 18272661125895502246
21033648 29 18057034933920282296
21133410 32 16596251109739675570
21197605 99 18338239378941084747
21365058 27 18200039567891022550
21521721 280 18199473332287834056
21781051 124 18335712663261406330
22182313 1 18040993978240647957
22224240 67 18270960279326442960
2260408 40 18192462764808207865
22956985 138 17824248316552543762
23557571 272 17676771967946832957
23559900 14 18049431557162285774
25222932 49 17632012070041620599
255183 313 18195228131104868768
3178227 256 18412823573995937280
32027 91 17973997350389758779
350125 39 18410291411602297930
3729539 64 18270697359816473790
3737641 26 18341054016721783252
4340502 62 18202004360683323844
4461854 278 18051713319048838283
458136 41 18342168960731374292
469060 322 17972295550680417055
5104073 3 18339090285524531641
59755656 215 18408890654440337147
613672 6 17603876624154152769
621550 34 18409444782510060916
6371380 46 17543907906739493109
6442390 28 18340484590585212536
6703917 75 18268444593240033556
7399639 24 18408875248567200476
9658208 31 18056478589932185496

> <PUBCHEM_SHAPE_MULTIPOLES>
544.56
13.7
4.03
1.37
18.93
4.35
-0.19
-2.74
4.14
-4.77
-0.61
-0.23
-0.35
1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1177.007

> <PUBCHEM_SHAPE_VOLUME>
295.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$