60186878
  -OEChem-05052421173D

 69 74  0     1  0  0  0  0  0999 V2000
    1.9992    3.1099   -1.9517 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0453    2.7614    1.2782 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    3.6569   -2.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    3.2093   -2.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -4.8984   -0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    0.4669   -1.8502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205   -3.7738    1.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    1.4891   -1.5431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -1.2648   -1.4372 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -3.4467    0.3390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583   -1.1943   -0.3475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988   -0.3442   -1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    0.9899   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    0.3424   -2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812   -0.6989   -2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -1.5522   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -2.5125   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974   -2.5526   -0.7713 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2286   -1.8889   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -3.0937    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -3.7412   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875   -0.5769   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -1.3200   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964    3.8493   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385   -3.7501    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438   -1.9670    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056   -3.1647    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279    3.5727    0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    4.7096    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    4.1564    1.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8160   -0.5711    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601    5.2936    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    5.0168    2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    3.8606    2.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628    0.8159    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6115   -1.3446    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132   -4.9984    2.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050    1.4295    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5536   -0.7310    2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7005    0.6559    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284    1.6175   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    0.9293    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -0.1796   -2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    0.6809   -3.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    0.1791   -2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -1.4581   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392   -2.6339    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -4.2706    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -3.9089   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -3.5929   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339   -0.3819   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887   -4.6768    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346   -1.5197    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970   -2.2023   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   -5.6405   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    2.8983    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    4.9402   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    5.9626    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    5.4762    3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    2.9577    3.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766    3.7087    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    4.6897    3.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580    1.4707   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070   -2.4263    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9333   -5.3438    3.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145   -5.7775    1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -4.8526    3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1729   -1.3331    2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4339    1.1339    2.7846 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 38  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
 39 40  1  0  0  0  0
 39 68  1  0  0  0  0
 40 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60186878

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
82
72
76
154
159
99
151
116
104
103
157
110
34
78
59
101
147
128
94
55
31
162
122
79
140
123
60
152
155
2
96
70
135
89
84
43
148
127
74
44
81
77
97
146
41
137
17
75
90
36
11
53
85
68
136
62
102
150
8
9
23
141
98
114
57
63
19
156
108
28
7
109
160
125
113
61
47
86
153
48
21
24
131
133
27
144
80
22
56
143
138
40
132
39
65
52
111
149
129
50
145
71
106
158
139
35
91
121
134
115
32
107
87
45
105
95
119
64
67
93
26
73
92
66
130
124
112
5
33
16
118
83
6
69
15
12
4
10
161
120
25
49
54
46
51
100
126
30
58
142
38
117
29
14
37
20
13
88
42
3
18

> <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 0.19
39 -0.15
4 -0.65
40 -0.15
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>
039660FE00000001

> <PUBCHEM_MMFF94_ENERGY>
104.5678

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.326

> <PUBCHEM_SHAPE_FINGERPRINT>
10258939 38 16153429416059724622
10439779 11 18269284469619886081
11028528 32 17980196714425995405
11070050 100 18192443088998872389
11331351 85 18124599682533471894
11399510 152 17972064624233986699
12788726 201 18194397798083962318
13383668 362 18188213216712527371
14739800 52 18057324105298466827
14955137 171 18265346018437053303
15347590 135 17895184443300797522
15475509 84 18121501258744968456
16096371 109 18191302887320296361
21591340 35 18269284632380698416
21796203 349 18189632565369231107
24180151 46 17755297877359312379
24893989 43 14162100475384658456
3552219 110 18117287961038079166
376196 1 17485383479235121988
4616759 239 17177118554554712650
508180 173 18053697847241141028
5252454 2 18192725650934599677
6703917 75 17320737132071847812
79837 15 17327166058654123898

> <PUBCHEM_SHAPE_MULTIPOLES>
770.49
12.45
8.97
2.9
22.66
3.93
0.16
-1.38
-11.82
-13.92
-4.67
-1.15
1.23
-3.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1679.083

> <PUBCHEM_SHAPE_VOLUME>
426

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$