60189868
  -OEChem-04242420043D

 66 71  0     1  0  0  0  0  0999 V2000
   -7.3759   -1.9987    1.6918 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217    1.8542   -1.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -1.3980    1.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    6.3478    1.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -0.7787   -0.0517 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -0.8874   -0.4246 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.8269    2.7937   -0.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -0.8528   -0.7008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -0.2296   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419   -0.3530   -1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -0.8434    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -1.1127   -1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    1.2236   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    0.4882   -0.6173 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6420    1.4716   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    2.4167    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658   -1.9286   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    3.3947    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    0.7735   -2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -1.0405    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286    2.7889    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179    4.7219    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304   -3.1862    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    4.1130    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    5.0638    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577   -3.3604    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -4.1772   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772   -1.0279   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -4.5258    2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -5.3424    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -5.5168    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -1.4356    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5414   -0.7913   -1.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    7.2749    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7802   -1.6068    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9252   -0.9624   -1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5446   -1.3703   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    0.5708   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -1.1331   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -1.8696    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -0.2339    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -0.8985   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -2.1515   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    0.6356    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    3.2640    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857   -1.5912   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -2.1592   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    1.0273   -2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982   -0.0688   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348    2.0675    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    5.4134    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -0.5560   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668    4.3942    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805    2.0297   -2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -2.5952    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -4.0741   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -4.6614    2.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -6.1169   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -6.4247    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -1.6382    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0713   -0.4728   -2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002    8.2444    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    7.4094    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187    7.0015    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5205   -0.7782   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6219   -1.5037   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 19  1  0  0  0  0
  2 54  1  0  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  4 34  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 45  1  0  0  0  0
  8 20  1  0  0  0  0
  8 28  1  0  0  0  0
  8 52  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 22  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 24  2  0  0  0  0
 21 50  1  0  0  0  0
 22 25  2  0  0  0  0
 22 51  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 26 29  1  0  0  0  0
 26 55  1  0  0  0  0
 27 30  2  0  0  0  0
 27 56  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 29 31  2  0  0  0  0
 29 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 35  1  0  0  0  0
 32 60  1  0  0  0  0
 33 36  2  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60189868

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
29
31
106
116
43
57
96
47
35
111
76
74
68
112
36
60
20
64
59
39
113
115
89
102
19
33
26
99
104
67
14
69
117
78
110
16
44
108
58
54
10
25
48
92
72
28
97
21
81
23
62
4
93
107
13
12
80
73
88
94
22
15
118
53
103
87
51
109
3
86
9
27
82
63
90
79
77
61
66
100
11
91
55
18
42
70
41
65
30
75
71
49
50
5
7
38
105
95
85
84
8
40
101
56
45
37
52
83
98
24
114
6
34
32
17
1
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.19
10 0.22
11 0.22
12 0.27
13 -0.16
14 0.45
15 -0.33
17 0.41
18 -0.15
19 0.28
2 -0.68
20 0.69
21 -0.15
22 -0.15
23 -0.14
24 -0.15
25 0.08
26 -0.15
27 -0.15
28 0.12
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.28
35 0.19
36 -0.15
37 -0.15
4 -0.36
45 0.27
5 -0.51
50 0.15
51 0.15
52 0.37
53 0.15
54 0.4
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.81
60 0.15
61 0.15
65 0.15
66 0.15
7 0.03
8 -0.55
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 6 cation
1 7 cation
1 7 donor
1 8 donor
4 5 9 10 11 rings
5 7 13 15 16 18 rings
6 16 18 21 22 24 25 rings
6 23 26 27 29 30 31 rings
6 28 32 33 35 36 37 rings
6 6 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
03966CAC00000002

> <PUBCHEM_MMFF94_ENERGY>
110.8879

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.23

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17402594269621313634
10675989 125 18268995469560298900
11093857 51 17753341055947067325
11720765 8 18339630201278609297
13540713 5 17901399900896353486
13636023 51 17385443262892232558
13692114 37 17261304800701229581
13782708 43 17894911815877854035
13835254 42 18268421335654132674
14150023 79 18122900090801010884
14400156 413 18260256465253978901
14415360 78 17834388295650374668
14675020 138 18267857458309275570
15351339 4 18041551430499079267
15439362 3 17550954023806022132
15484559 13 18126856117064509396
15629462 23 17837752449512854477
19301679 30 18266728104785113970
19302320 297 18128280964508486913
19311894 1 18123467173241562161
19319366 153 18263647423833532646
21344244 78 18338217285871634570
21703447 108 18341324505910713626
22033318 11 17914083974481913555
22223350 30 17912071755864468608
23845131 108 17546161269377214305
3534868 343 18336838498163393934
3882209 13 18191288395721019986
6058803 2 17902811673736493788
6697151 62 18339059542043651183

> <PUBCHEM_SHAPE_MULTIPOLES>
716.64
14.35
9.9
1.6
29.83
14.4
0.15
-22.32
1.85
-9.01
-6.34
-0.24
-0.59
-2.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1581.678

> <PUBCHEM_SHAPE_VOLUME>
388.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$