56695268
  -OEChem-05042421003D

 41 42  0     0  0  0  0  0  0999 V2000
    3.5322   -1.3184    0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967    0.1163    0.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -1.1984   -0.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713   -1.4402    1.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184    0.9617   -0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -1.3577   -1.1479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    0.6332    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    0.5685   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    0.0202   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -0.1228    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -0.8164    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    1.5358    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -2.7426   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048    1.7920   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355    1.2286    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856    0.4096    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891    2.3246   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    1.6333   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -3.6491   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    1.9670   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7602    1.2633    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514    0.1448    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -1.9533    1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    1.9537    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    2.5938    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070   -3.0295   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -2.8193   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889    2.3467   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -0.7705   -1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797   -0.0688    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    3.2736   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1794    2.0481   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508   -4.6857   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -3.6131   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -3.3550   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104    2.8967   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7805    1.5366   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722   -0.6836    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841   -2.8902    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807   -1.3545    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -2.2219    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
 10 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56695268

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.08
11 0.62
12 -0.11
13 0.3
14 -0.15
15 0.09
16 -0.15
17 -0.15
18 -0.15
2 -0.28
20 -0.15
21 -0.15
22 -0.01
23 0.28
24 0.37
25 0.15
28 0.15
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.54
6 -0.73
7 0.12
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 2 15 20 21 22 rings
6 8 10 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
036119E400000008

> <PUBCHEM_MMFF94_ENERGY>
66.6527

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.609

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15697731358618355034
11578080 2 17487329597810236609
12107183 9 17684365057857091912
12236239 1 18408323284870791617
12592029 89 18341336574420935035
12616971 3 18186792613397981180
12788726 201 18127684049020368927
13533116 47 18040998401919747752
13583140 156 18115039609276024473
13760787 19 18410858806572512124
13785724 45 17687462360832996018
15196674 1 18260832583524023977
16752209 62 17845644996979648390
1813 80 15285644287178655220
204376 136 18271811198827258223
20511986 3 18335969956833853128
21033650 10 16557650571954448632
21267235 1 18261116210774858362
21703447 108 17411602993568066193
21781055 127 17488196902342098026
22224240 67 18059867177616166531
23175994 123 8142076564542092209
23227448 37 18337114569939454941
23402539 116 18202277001028780197
23503953 91 18411407424167137440
23558518 356 17905326586887785612
23559900 14 17918003767472860748
23598288 3 18197503037183386175
25147074 1 18336817689152410582
2838139 119 17969771987708376237
34934 24 18408323319573414776
3545911 37 18260834808544079312
4073 2 17313678134367054344
4340502 62 17167870751078613857
474229 33 18412829088644248157
5104073 3 18260274018748290201
633830 44 17968383467640892556

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
12.47
3.06
1.13
0.99
2.51
-0.01
-6.07
2.26
0.17
-1.28
-0.3
0.68
-2.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.622

> <PUBCHEM_SHAPE_VOLUME>
244.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$