60196279
  -OEChem-10091913323D

 71 75  0     1  0  0  0  0  0999 V2000
   -0.5151   -0.0086    2.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -3.1585   -0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    2.1078    3.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800   -2.1427   -0.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802   -3.6268   -0.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5845   -0.5181    0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759    3.7743   -1.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922   -1.0566   -0.9528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    1.7993   -2.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0752    1.5016    2.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0546    1.5628   -3.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5027    2.1637   -1.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9460    1.8458    1.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023    0.5263    0.2631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949    0.1658   -0.2434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053   -0.6166    0.8875 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9815   -1.5906    1.1099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4136   -1.4035    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837    0.5849    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382   -2.4881   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   -0.9089    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -2.6262   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    1.7272    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240   -0.9340    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -1.0605    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    1.3565    2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -2.6772   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    0.6878   -1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192   -1.6755    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -1.9709   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288   -3.3673   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979   -0.3621    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    2.9979    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -2.8926   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974   -1.1456    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    1.9591   -1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    3.1067   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6204    0.8235    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265    1.7686    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5333    0.8513    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942    0.0258   -1.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4374   -0.3323   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309    2.4193   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040    1.3473   -2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0878    1.4600    1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -2.2412    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -0.2601    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3739   -3.3371   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -0.1900   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -4.3115   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544    0.1796    2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -1.1513    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907    3.8811    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9769   -1.8460    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163   -1.0828    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    2.0609   -2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    4.0858   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8360    1.0121    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578    1.6958   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185    2.4514    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    1.5924    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497   -4.4370   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8944   -0.6847   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7281    4.1830   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956   -1.2869    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8665    2.4363   -3.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7630    1.8838    3.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 26  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 26  2  0  0  0  0
  4 30  2  0  0  0  0
  5 34  1  0  0  0  0
  5 63  1  0  0  0  0
  6 42  1  0  0  0  0
  6 69  1  0  0  0  0
  7 43  1  0  0  0  0
  7 68  1  0  0  0  0
  8 42  2  0  0  0  0
  9 43  2  0  0  0  0
 10 45  1  0  0  0  0
 10 71  1  0  0  0  0
 11 44  1  0  0  0  0
 11 70  1  0  0  0  0
 12 44  2  0  0  0  0
 13 45  2  0  0  0  0
 14 32  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 35  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 19 28  2  0  0  0  0
 20 27  2  0  0  0  0
 21 25  2  0  0  0  0
 21 47  1  0  0  0  0
 22 31  1  0  0  0  0
 23 26  1  0  0  0  0
 23 33  2  0  0  0  0
 24 29  2  0  0  0  0
 24 48  1  0  0  0  0
 25 30  1  0  0  0  0
 25 32  1  0  0  0  0
 27 30  1  0  0  0  0
 27 49  1  0  0  0  0
 28 36  1  0  0  0  0
 28 50  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 31 34  2  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 37  1  0  0  0  0
 33 54  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
 36 37  2  0  0  0  0
 36 57  1  0  0  0  0
 37 58  1  0  0  0  0
 38 42  1  0  0  0  0
 38 59  1  0  0  0  0
 38 60  1  0  0  0  0
 39 43  1  0  0  0  0
 39 61  1  0  0  0  0
 39 62  1  0  0  0  0
 40 45  1  0  0  0  0
 40 66  1  0  0  0  0
 40 67  1  0  0  0  0
 41 44  1  0  0  0  0
 41 64  1  0  0  0  0
 41 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60196279

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
28
63
33
44
6
54
51
49
52
31
23
64
58
17
50
45
62
25
55
60
59
7
56
27
9
15
30
61
42
48
47
10
34
13
11
39
57
37
38
66
4
18
3
16
65
32
41
53
40
14
46
2
21
12
35
8
20
19
43
36
24
26
5
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
58
1 -0.43
10 -0.65
11 -0.65
12 -0.57
13 -0.57
14 -0.81
15 -0.81
16 0.57
17 0.28
18 -0.14
19 -0.14
2 -0.16
20 -0.06
21 -0.29
22 0.08
23 0.09
24 -0.15
25 -0.12
26 0.63
27 -0.14
28 -0.15
29 -0.14
3 -0.57
30 0.54
31 -0.15
32 0.41
33 -0.15
34 0.08
35 0.41
36 -0.15
37 -0.15
38 0.33
39 0.33
4 -0.57
40 0.33
41 0.33
42 0.66
43 0.66
44 0.66
45 0.66
47 0.15
48 0.15
49 0.15
5 -0.53
50 0.15
51 0.15
54 0.15
57 0.15
58 0.15
6 -0.65
63 0.45
68 0.5
69 0.5
7 -0.65
70 0.5
71 0.5
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
23
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 cation
1 15 cation
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 13 45 anion
3 11 12 44 anion
3 6 8 42 anion
3 7 9 43 anion
5 1 16 19 23 26 rings
6 17 20 21 25 27 30 rings
6 18 22 24 29 31 34 rings
6 19 23 28 33 36 37 rings
6 2 16 17 18 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
039685B700000001

> <PUBCHEM_MMFF94_ENERGY>
111.5259

> <PUBCHEM_FEATURE_SELFOVERLAP>
117.127

> <PUBCHEM_SHAPE_FINGERPRINT>
10581848 31 18270959163072718153
11135926 11 18341612590383351635
11456790 92 16950553373540185952
11513181 2 17346041039692296607
12107698 1 18187639237768087218
12422481 6 17676759946359589484
14117953 113 18411140225825255790
14294032 229 18339081476388981800
14394314 77 18265902530820170228
14790565 3 18411142445832834537
15297060 5 17988932158305181874
16112460 7 18412549773820102185
23559900 14 18059848519487195594
4173938 77 17459483302349376916

> <PUBCHEM_SHAPE_MULTIPOLES>
839.82
17.71
4.12
2.26
7.1
0.52
-0.05
-4.12
1.81
-0.7
1.37
-3.14
-1.82
-1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1845.053

> <PUBCHEM_SHAPE_VOLUME>
450.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$