69912663
  -OEChem-04262402333D

 32 33  0     1  0  0  0  0  0999 V2000
   -1.2650   -0.9021    0.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    0.7420   -1.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133    1.4298    0.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -2.7329    0.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    1.7348    1.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -0.0163    0.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -1.1106   -0.5191 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    0.3939    0.6049 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789   -1.0711   -0.4018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    1.1708   -0.6591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5659    0.7757   -0.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4926    0.3102    0.4523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4544   -0.7254   -0.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7996    2.6554   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363   -1.3468    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198    0.7516    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -1.4215   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   -0.6374   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387    0.9589   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195    0.7950    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -1.2709   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    2.8619   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    3.0295    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582    3.2379   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5587   -1.2194   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -0.9153    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    1.2691   -2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339    2.3614    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616   -3.1056    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -2.2918   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556   -1.8866   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890   -0.5834   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69912663

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.58
13 0.28
15 0.28
16 0.84
17 0.39
18 0.5
2 -0.68
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.06
31 0.4
32 0.4
4 -0.68
5 -0.57
6 -0.3
7 -0.51
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 1 10 11 12 13 rings
6 6 7 8 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
042AC85700000001

> <PUBCHEM_MMFF94_ENERGY>
53.409

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.031

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342167847923745304
11578080 2 15939186392267970668
12032990 46 18409730702798898427
12500047 106 18263639568053426493
12969540 114 17898553299483059581
13214271 11 18342168964451497645
13296908 3 18409727391400134211
15219456 202 18343576365268294032
15309172 13 16702301234882280110
15501101 241 18271246152386464601
15653759 3 18408882923652139746
16945 1 18189890929289841613
17804303 29 18412832382319785187
17844478 74 18341890796731382588
18175812 5 18413386544559102973
19049666 15 18125997161774711020
19141452 34 18343025536372530003
200 152 17274528858844505909
20201158 50 18272084938225113782
20871998 22 18191588755911231627
20871999 31 17967809444966461135
21061003 4 17775564230316430640
21501502 16 18408892857795671596
22094290 60 18334017159842439244
22112679 90 17749972010679994621
22802520 49 18342167843554873000
23402539 116 17530966860885479630
23419403 2 17320665651247495277
23557571 272 18408890607127066878
23559900 14 18266456508676132830
2748010 2 18339625841448830397
31174 14 18129093597061765784
3286 77 18272931665141567962
474 4 15336833249706751570
5104073 3 18342736304320399650
6049 1 18341887519592474520
7364860 26 17903644321381119949
77492 1 15410887492045729176
81228 2 18187082828427560289
8809292 202 18411137991835840378

> <PUBCHEM_SHAPE_MULTIPOLES>
321.16
6.68
2.25
1.1
3.41
0.11
-0.14
-3.43
0.41
-1.63
0.12
0.1
0.32
1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.518

> <PUBCHEM_SHAPE_VOLUME>
179.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$