10685477
  -OEChem-05052422303D

 40 42  0     1  0  0  0  0  0999 V2000
   -4.0581    0.4475    0.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -0.5215   -1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    1.6942   -2.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   -2.0533    2.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    0.6406    0.8926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9340   -0.3117   -0.2878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1640    0.6496    1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719    2.0418    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -1.7623    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922   -0.1507   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166    2.1611    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793   -2.0860   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    1.8676   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    2.5631    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253   -1.9154    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -2.5500   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    1.9786   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965    2.6740    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -2.2157    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -2.8502   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    2.3820   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -2.6832   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    0.3002    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539   -0.0068   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -0.1738    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    1.5860    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    2.7892    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006    2.3316   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -2.4383   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -2.0093    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.5741   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938    2.7902    2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -1.5654    2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851   -2.6807   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    2.9867    1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -3.2129   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    2.4698   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -2.9183   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    1.4265   -3.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490   -1.7185    2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 39  1  0  0  0  0
  4 19  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10685477

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 0.66
11 -0.14
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.57
20 -0.15
21 -0.15
22 -0.15
3 -0.53
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.45
4 -0.53
40 0.45
6 0.06
7 0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
1 4 donor
5 1 5 6 7 10 rings
6 11 13 14 17 18 21 rings
6 12 15 16 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
160

> <PUBCHEM_CONFORMER_ID>
00A30C2500000001

> <PUBCHEM_MMFF94_ENERGY>
53.3115

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17462593889484423646
10989021 7 18339924788684596243
11578080 2 17458634406463297279
12035759 4 17770484641505644071
12156800 1 15190742320713384390
12592029 89 18115866489670550619
133893 2 18260269633570414177
13681431 1 18263646173343699991
14181834 199 18336529565249652287
14840074 17 18115567354126338656
14955137 171 17839488604100659651
15463212 79 17465662699157234452
16752209 62 17543057335167191659
17357779 13 17908678662785569695
17492 54 18189072940257846438
18769570 83 17248619791207912733
19591789 44 17187838161438812423
20600515 1 17971752172945957546
20645476 183 17245265563130222796
20905425 154 18339654381374409925
21421861 104 18197514947196386737
23419403 2 17756101714705558540
23557571 272 17691965964512408922
35225 105 17396425378103027222
6287921 2 17917143880128167474
6443956 14 18196646298640031945
7364860 26 18342461421812415449
81228 2 17400649216424324747
9925002 15 17842523444555256135

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
5.33
4.43
1.75
4.24
0.79
-0.2
-0.68
-0.42
-4.29
0.12
-0.78
0.02
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
930.781

> <PUBCHEM_SHAPE_VOLUME>
235.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$