70197801
  -OEChem-05132411163D

 51 51  0     1  0  0  0  0  0999 V2000
    1.2921    0.5730    0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665    3.7904   -0.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    2.9875    1.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473   -0.9241   -0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -0.0115    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    0.2108   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2714   -0.4683   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    0.7045   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177   -0.6589    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143    0.9415   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7048   -1.0832   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    1.5064   -0.4825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8588   -1.2412    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1316   -1.6953    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190    2.8143    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    0.0502    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151   -1.3270    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    0.8942    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043   -1.0161    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939   -1.8600    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360    0.3611    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374   -1.5719   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544   -2.9764    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919   -0.7625    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887    0.9200    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405   -0.7254   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641    0.9454   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834   -1.4096   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599    0.2752   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    1.6359    0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   -0.0257    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387   -1.4162    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5911    0.2782    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    1.6165   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704   -0.0163   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5374   -2.0311   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9723   -0.3365   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    1.6673   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0462   -0.2885    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5911   -1.9736    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9866   -2.6631   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4448   -0.9694   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9439   -1.8009    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -1.9882    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433    1.9678    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    4.6436   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946   -2.9348   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7898    1.0336    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -3.7033   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742   -3.2078    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8132   -3.0278    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 46  1  0  0  0  0
  3 15  2  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70197801

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
12 0.34
15 0.66
16 0.08
17 -0.15
18 -0.15
19 0.09
2 -0.65
20 -0.15
21 -0.15
22 0.42
23 0.06
3 -0.57
4 -0.57
44 0.15
45 0.15
46 0.5
47 0.15
48 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 15 anion
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
042F222900000001

> <PUBCHEM_MMFF94_ENERGY>
40.815

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.588

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18413673508942198919
10411042 1 18409448055433733708
10666366 153 18040989645404590911
10904742 90 7853573500800973225
11823591 26 8574427604025144464
12516196 113 18411979156732781296
12592606 108 18412261766636263247
13150687 139 11674876663126893072
13533116 47 18339642352089145337
13668630 136 17967249815434397771
13673619 4 18186237334182460397
13685833 64 18334294280033573975
14170010 4 18338232769207325545
14216079 64 18410012126468408887
14251764 30 18410288099454467150
15690457 1 18343299289087609439
17134984 74 17385720283855820002
18335252 98 18409445887176096076
19301679 30 17988088768229792911
20771845 65 18343021111934061120
21049683 271 18334017215667238092
21150785 3 12035443953226903803
21267235 1 18413109442117588470
21403212 168 10159700175298124108
21521239 73 14056991681852892376
22224240 67 10735876166816515257
23559900 14 18190458445373851353
246663 6 18259705601670557423
28498 318 18334009507044323623
33532 11 18409446999341140791
46194498 28 17458622362800337453
465052 167 18272369763481920590
5104073 3 17985814944941827856
6327066 14 8934706812697460026
9962374 69 18341606084156764391

> <PUBCHEM_SHAPE_MULTIPOLES>
449.85
26.12
3.06
0.88
56.07
2.19
-0.02
-27.55
-1.4
-3.3
-0.33
0.2
0.27
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
893.472

> <PUBCHEM_SHAPE_VOLUME>
267.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$