67694074
  -OEChem-04272400233D

 58 61  0     1  0  0  0  0  0999 V2000
   -6.8755    2.9206   -0.2086 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -0.0675   -1.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -3.1453    0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -2.7030    1.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1988    0.8829   -1.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649    3.8559    1.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -2.1025   -0.4738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    1.8757    0.3274 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466    1.5505    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    0.3049    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5909    2.4526   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248   -0.5309    1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846    2.0156   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   -0.9823   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -3.3747   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -1.8827    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972    0.9126   -0.6255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1956   -0.4825   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735    1.9724    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480    2.9679   -2.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -3.3635   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0558   -0.1111    2.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809   -1.1856    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756    1.1449    2.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -2.5002    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4543    1.4285   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -1.9773   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -1.0509    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    2.5536   -2.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -2.6347   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -1.7082    1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609    2.9644    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    2.4885   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417    3.4835   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    1.0001   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    1.9791   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632   -1.3551   -2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079   -0.4571   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -4.1571   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -3.5963   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    0.9439   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6141   -0.4343    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078   -1.0963   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    2.9420    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8869    2.9866   -2.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5858    3.9874   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -4.3331   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -2.5799   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -0.7459    3.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    1.4754    3.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656    1.7720    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416   -2.0931   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -0.4388    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6375    2.5574   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3271    3.2475   -3.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9376    1.5488   -2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -3.2638   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -1.5995    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 32  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  2  0  0  0  0
  5 26  2  0  0  0  0
  6 32  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 32  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  2  0  0  0  0
 13 20  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 21  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 17 41  1  0  0  0  0
 18 23  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  2  0  0  0  0
 19 44  1  0  0  0  0
 20 29  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 50  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 27 30  1  0  0  0  0
 27 52  1  0  0  0  0
 28 31  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67694074

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.28
10 0.08
11 0.14
12 0.09
14 0.58
15 0.3
16 0.54
17 0.36
18 0.14
19 -0.15
2 -0.36
21 0.28
22 -0.15
23 -0.14
24 -0.15
25 0.08
26 0.65
27 -0.15
28 -0.15
3 -0.36
30 -0.15
31 -0.15
32 0.77
4 -0.57
44 0.15
49 0.15
5 -0.57
50 0.15
51 0.37
52 0.15
53 0.15
57 0.15
58 0.15
6 -0.57
7 -0.66
8 -0.73
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 29 hydrophobe
1 3 acceptor
1 4 acceptor
1 8 donor
5 1 8 17 26 32 rings
6 2 7 10 12 14 16 rings
6 23 25 27 28 30 31 rings
6 9 10 12 19 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0408EDFA00000001

> <PUBCHEM_MMFF94_ENERGY>
74.4366

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.705

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17845650477183922650
10533779 1 18261662757526581637
10670039 82 18197501929461196358
10674148 151 17968943141173175132
10794284 68 11098155387751971072
10864689 126 18341053012438791204
10928967 22 9439132004266620413
11374522 72 17968088695398585021
11720765 8 17559963113288855278
11973864 155 17698468553784167553
1200032 147 18187373129556744184
12422481 6 17604982616718695573
13627167 48 18059590052787439433
13944108 23 18124883356638367804
14040221 275 13624086586978333944
14347329 18 18339924930476695320
14664723 55 18188783854414978060
14931854 50 17704080602807304944
15198563 99 17767679830335617687
16067689 391 16341770286241020420
16120349 67 18261683687455153898
16708801 149 18198044899411880073
19053607 189 18411130321098661489
20715895 44 18129084642271556499
20775438 99 12822141249006541374
21792965 106 18413392047388850592
22956985 138 8345967998763152223
23559900 14 17702941427220925727
245318 6 18336270059400120845
25222932 49 11242842277732880683
2748736 6 18337659859319755357
38570 142 17750516364079080078
4058900 60 18335424568980827282
437795 139 11455902351360872852
439807 62 11240002278263853693
44317340 157 17917144976183377051
4756261 7 8141797220159662182
508180 173 17769669606561977555
57724786 102 18187074053667268046
9849439 229 18410003351923991771

> <PUBCHEM_SHAPE_MULTIPOLES>
623.09
19.46
5.04
2.28
7.21
0.07
0.75
-26.25
-9.12
1.46
-0.96
-3.93
-0.88
-2.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1321.844

> <PUBCHEM_SHAPE_VOLUME>
349.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$