60186867
  -OEChem-04192416393D

 69 74  0     1  0  0  0  0  0999 V2000
    2.2413    3.0517   -1.9235 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6063    1.6124    2.6117 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    3.6432   -2.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    3.0920   -2.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -4.7827   -0.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129    0.6339   -2.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252   -3.9533    2.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    1.4476   -1.5239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   -1.1579   -1.5380 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802   -3.4359    0.3309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482   -0.9948   -0.5256 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843   -0.3345   -1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    1.0033   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    0.3034   -2.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -0.6374   -2.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -1.5588   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -2.4780   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -2.4576   -0.8568 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1939   -1.9463   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112   -3.1388    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935   -3.6337   -1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199   -0.4179   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -1.4324   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    3.7961   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.8353    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753   -2.1199    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -3.3041    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971    3.4791    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    4.7007    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733    4.0668    1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085   -0.3286    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    5.2887    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    4.9715    2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265    3.7278    2.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    1.0634    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6663   -1.0648    1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423   -5.1615    2.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409    1.7190    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6112   -0.4091    1.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6985    0.9829    1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    1.6667   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    0.9400    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321   -0.2588   -2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885    0.6537   -3.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316    0.2553   -2.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882   -1.4069   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -2.5126    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017   -4.2394    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -3.8361   -2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -3.4462   -2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778   -0.5060   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -4.7488    1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829   -1.7148    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335   -2.0040   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -5.5167   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    2.7702    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    4.9633   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924    5.9922    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    5.4345    3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.8376    3.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    3.5339    2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868    4.5523    3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    1.6898   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6087   -2.1498    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -5.5439    3.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368   -5.9297    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803   -4.9817    3.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9062    2.8030    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2792   -0.9818    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2 40  1  0  0  0  0
  5 21  1  0  0  0  0
  5 55  1  0  0  0  0
  6 22  2  0  0  0  0
  7 27  1  0  0  0  0
  7 37  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 48  1  0  0  0  0
 11 22  1  0  0  0  0
 11 31  1  0  0  0  0
 11 54  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 26  2  0  0  0  0
 23 51  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 56  1  0  0  0  0
 29 32  1  0  0  0  0
 29 57  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  2  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 38  1  0  0  0  0
 35 63  1  0  0  0  0
 36 39  2  0  0  0  0
 36 64  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 38 40  2  0  0  0  0
 38 68  1  0  0  0  0
 39 40  1  0  0  0  0
 39 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60186867

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
107
17
60
88
101
99
45
115
6
75
93
91
49
80
50
109
42
56
58
30
114
37
110
103
36
84
62
79
97
9
23
16
39
22
89
113
35
59
87
53
66
90
95
55
76
7
73
85
68
100
47
86
98
105
82
19
11
106
112
57
92
83
48
111
46
21
32
25
74
27
12
51
102
94
72
28
65
41
40
38
2
26
104
96
34
44
70
4
5
108
78
67
20
33
18
64
8
52
31
29
61
43
54
13
63
71
77
10
14
81
24
3
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 1.45
10 0.03
11 -0.55
12 0.16
13 0.31
14 0.31
15 0.3
16 -0.16
17 -0.33
18 0.48
2 -0.19
20 -0.15
21 0.28
22 0.69
23 -0.15
24 -0.01
25 -0.15
26 -0.15
27 0.08
28 -0.15
29 -0.15
3 -0.65
30 -0.14
31 0.12
32 -0.15
33 -0.15
34 0.14
35 -0.15
36 -0.15
37 0.28
38 -0.15
39 -0.15
4 -0.65
40 0.19
48 0.27
5 -0.68
51 0.15
52 0.15
53 0.15
54 0.37
55 0.4
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.57
63 0.15
64 0.15
68 0.15
69 0.15
7 -0.36
8 -0.75
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 cation
1 10 donor
1 11 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
4 8 12 13 14 rings
5 10 16 17 19 20 rings
6 19 20 23 25 26 27 rings
6 24 28 29 30 32 33 rings
6 31 35 36 38 39 40 rings
6 9 12 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
039660F300000001

> <PUBCHEM_MMFF94_ENERGY>
104.5847

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.326

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18198070183794394817
11028528 32 18051969526246356765
11070050 100 18192159397797970533
11331351 85 18124597474893907990
11477941 20 10942108388679014786
12788726 201 18194677065457980398
13008946 282 18413107260934345625
14739800 52 18057040426992970759
14955137 171 18265343815076625975
15347590 135 17823126840662417962
15475509 84 18121217580465878780
16096371 109 18263358265128803665
16989378 47 11098122345350387873
21591340 35 18269563904039199248
21796203 349 18189910728963040731
3552219 110 18117849802895232310
376196 1 17700429249055953212
44802255 64 12965119568367884818
4616759 239 17033002254045403850
508180 173 18126034717274702652
5252454 2 18265062512304451605
6703917 75 17393915141422489524
79837 15 17398939965812451986

> <PUBCHEM_SHAPE_MULTIPOLES>
770.49
12.84
8.86
3.01
26.58
3.07
-0.03
0.32
-12.68
-14.73
-4.94
-1.04
1.19
-4.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1679.115

> <PUBCHEM_SHAPE_VOLUME>
426.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$