60192759
  -OEChem-04262400203D

 67 69  0     1  0  0  0  0  0999 V2000
    4.8258    3.2970    0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -2.1473   -0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    1.1705   -0.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.6965   -2.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685   -0.0674   -0.2093 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638   -1.0415    0.6790 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325    1.1607    0.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134   -1.1275   -0.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3091    1.0158   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6824    0.5209   -0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6029    1.6897    0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3727    0.0789    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6516    0.7972    1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1416    1.1084   -0.5023 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2203    1.9988    0.3747 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7250   -0.3720   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    2.2377   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    1.6865   -1.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -2.4565    0.5872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9883    0.0937   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -2.6482    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    0.4773   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481   -3.1847    1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -0.6215   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991   -1.9132   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    0.9634    1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435   -1.3836   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -0.3511   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    3.9410    1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -2.9443   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -2.6752   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9026    1.7342   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387   -0.2862   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2486    1.3501   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0346    2.6830    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180    1.8140    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2875   -1.0061    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4400    0.3221    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3427    1.3795    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684    0.0615    2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366    1.1377   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    1.5479    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -0.9762    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738   -0.4389   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650   -0.8887   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    3.1433    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    2.4360   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    1.6146   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    1.1349   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    2.7361   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   -2.8923   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783   -0.9575    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -2.1350    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -3.7182    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031   -4.2524    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394   -3.1006    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266   -2.7856    2.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995   -1.9281    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    0.5496    2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    0.2870    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    1.9318    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596    0.6686   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530    4.8992    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    3.3538    2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    4.1539    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -3.9608    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -3.4875    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 29  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  2  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 43  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 52  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  8 20  1  0  0  0  0
  8 27  1  0  0  0  0
  8 58  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 51  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 24  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 25 30  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  2  0  0  0  0
 27 31  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 31  2  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192759

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
15 0.28
16 0.27
17 0.3
19 0.27
2 -0.36
20 0.69
21 0.28
22 0.54
24 0.09
25 0.08
26 0.3
27 0.12
28 -0.15
29 0.28
3 -0.57
30 -0.15
31 -0.15
4 -0.57
43 0.37
5 -0.73
52 0.36
58 0.37
6 -0.9
62 0.15
66 0.15
67 0.15
7 -0.66
8 -0.55
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 8 donor
5 9 10 11 12 13 rings
6 24 25 27 28 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
039677F700000001

> <PUBCHEM_MMFF94_ENERGY>
90.9337

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.795

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18339357582361510679
10411042 1 17906733601480129734
10675989 125 18341610477739964552
10693767 8 9007054639282641041
10816530 90 18411146809952598630
11456790 92 18187920617596330018
12925494 130 18337951315156688979
13533116 47 18335700516165224968
13540713 5 18198603600946651095
13726171 33 16953395774233157612
13878862 14 18262779818289508373
14114211 68 17895494561577837502
14170010 4 18335701611593167919
14849402 71 18411983563833723617
15183329 4 18131355202613049609
15475509 35 16588577596318198050
15483637 11 17976819788154106837
21033648 29 18267581497443331896
21859007 373 17386834020952785637
22122407 14 18342748403190329849
25147074 1 18342446063548052711
2838139 119 18273211998190143829
335352 9 18411421696486341894
3411729 13 18408881876086372678
350125 39 18337390444500149757
397830 11 17531260482467605603
4073 2 17968101979326164707
4093350 32 17275387603565017540
5104073 3 18335146401798795755
5385378 56 18408323289165472982
5951187 136 18059866090425341108
6086070 43 17774723168847156947

> <PUBCHEM_SHAPE_MULTIPOLES>
594.56
19.64
3.88
1.43
43.62
0.07
-0.12
9.69
-3.81
-7.75
-1.66
-1.05
0.52
-1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1224.574

> <PUBCHEM_SHAPE_VOLUME>
339.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$