67503981
  -OEChem-05012417433D

 38 39  0     0  0  0  0  0  0999 V2000
    4.8272    0.3268    1.0562 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907    0.2396    2.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522   -0.3415    0.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    1.5351    0.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -1.4421   -1.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119    1.8612   -1.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -0.5781    0.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352   -0.2266    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829   -0.6244   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147   -0.1815    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240   -0.7145   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   -1.1125   -1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922   -1.1575   -2.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652   -0.8293    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913    2.0561    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203   -0.9722   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    0.4179    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -1.9612    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1780    0.5334    1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -1.8458    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9552   -0.5985    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    2.2029   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    3.4127   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802    0.2036    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -0.7523   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -1.4721   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -0.2149    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -1.5357   -3.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    2.4652    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    2.1633   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    2.5615    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -2.9398    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5095    1.5016    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420   -2.7272    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -0.5086    2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    3.1066   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438    3.9286   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    4.0965   -0.1204 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  8  1  0  0  0  0
  1 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 16  2  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67503981

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
106
60
99
93
85
46
55
90
64
89
91
96
43
84
104
20
57
80
36
66
51
97
22
69
34
94
10
41
4
101
58
65
82
102
81
78
15
98
68
30
79
9
95
7
32
77
18
83
105
107
54
25
103
86
109
100
74
16
53
3
76
14
48
17
52
35
6
75
28
29
61
45
37
11
88
19
73
108
33
21
63
47
87
50
26
70
23
71
44
72
38
49
56
40
27
39
2
24
59
92
8
31
42
12
13
5
67
62

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.2
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.09
15 0.11
16 0.54
17 0.08
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 0.66
23 0.06
24 0.15
25 0.15
26 0.15
27 0.37
28 0.15
3 -0.65
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.23
5 -0.57
6 -0.57
7 -0.55
8 -0.01
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 14 17 18 19 20 21 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0406076D00000001

> <PUBCHEM_MMFF94_ENERGY>
65.4956

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18264201431702018370
10369192 42 17416692539000385724
11370993 144 17702678648204088603
11545043 162 18335424504946421782
11595378 159 18113897156823509904
11796584 16 10087649195779181996
12035758 1 18189352208191598825
12236239 1 16950290610818040086
12403259 415 18201447934737804686
12403814 3 18343300405335513871
12422481 6 18341614857915256480
12596602 18 17385442142126904960
12788726 201 17750254589515891401
12892183 10 18113607981139203858
13533116 47 16081097012164012920
13583140 156 18338222774623216330
14081887 123 18261959548545754717
14178342 30 17895475812990295310
15961568 22 18263371450636717868
17349148 13 16660651760313287162
173720 79 16951129444497500381
1768 210 15264493107040031304
18222031 100 15213292041837582298
19377110 9 17458352978483222180
200 152 15502376759466233687
20645477 56 18060419118666548742
21033648 29 18130781218561500032
21065201 7 18262531294555521862
21304303 282 17389072605220906685
22182313 1 18201444623238820428
23557571 272 18338531750022212005
23559900 14 18193860157681843503
312423 11 15936419918054797734
341906 21 18187083919280681996
469060 322 18270950358490313311
497634 4 16271917238428014453
5104073 3 17846230933434871267
633830 44 16629973126619036102
90316 7 18188506696238711797

> <PUBCHEM_SHAPE_MULTIPOLES>
442.85
12.2
2.46
1.86
8.19
2.26
-0.11
0.02
6.35
-2.28
-0.93
0.84
-0.13
2.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
931.442

> <PUBCHEM_SHAPE_VOLUME>
249.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$