60186889
  -OEChem-04242400283D

 75 80  0     1  0  0  0  0  0999 V2000
   -2.4677   -3.9357   -1.4792 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    7.4397   -2.3957 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135    2.6317    3.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -5.3191   -1.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -3.5628   -2.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    1.7032    0.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039   -1.9757   -1.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    1.2160    1.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308   -3.0041   -0.9474 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    0.7626    0.8746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738    3.4471    0.7950 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -1.1069    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427   -0.9613   -1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -2.5883    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.2286    1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986   -0.6270    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    0.5961    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    1.6262    1.5022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1354   -1.5790   -1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -3.1566    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222   -1.1932   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517   -0.3089    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811    1.8103    3.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515    2.1045    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685   -2.3576   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959   -0.5444   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7300   -3.2895   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082   -2.6057   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069   -1.7129   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861   -2.1921   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   -3.8742    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    4.4674   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4816   -1.6795   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9649   -3.3614    1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7212   -2.2642    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    5.7672    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668    4.1718   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3807   -1.0219   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7857   -1.7159    2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655    6.7714   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    5.1760   -1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082    6.4757   -1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496   -1.4510   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198    0.0948   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -2.6991    1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -3.2186    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -0.4034    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -0.5064    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    2.5640    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -1.5145   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014   -1.0131   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089   -2.6457    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -4.2174    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828    1.5699    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    0.8571    3.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    2.3176    3.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -3.0658   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5240    0.1961    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -3.5070   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040    3.7435    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    2.7405    4.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149   -1.7189   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -4.7285    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0645   -0.8246   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1428   -3.8262    2.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    6.0107    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    3.1779   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259   -0.0516   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4294   -0.9396    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3551   -1.3927   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7402   -2.2093    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5356   -1.8669    3.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9079   -0.6376    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760    7.7834   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    4.9459   -2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 42  1  0  0  0  0
  3 23  1  0  0  0  0
  3 61  1  0  0  0  0
  6 24  2  0  0  0  0
  7 29  1  0  0  0  0
  7 38  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 54  1  0  0  0  0
 11 24  1  0  0  0  0
 11 32  1  0  0  0  0
 11 60  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 19  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 20  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 25 28  2  0  0  0  0
 25 57  1  0  0  0  0
 26 29  2  0  0  0  0
 26 58  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 59  1  0  0  0  0
 30 33  1  0  0  0  0
 30 62  1  0  0  0  0
 31 34  2  0  0  0  0
 31 63  1  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 35  2  0  0  0  0
 33 64  1  0  0  0  0
 34 35  1  0  0  0  0
 34 65  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 66  1  0  0  0  0
 37 41  2  0  0  0  0
 37 67  1  0  0  0  0
 38 68  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 39 73  1  0  0  0  0
 40 42  2  0  0  0  0
 40 74  1  0  0  0  0
 41 42  1  0  0  0  0
 41 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60186889

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 1.45
10 0.03
11 -0.55
12 0.18
15 0.3
16 -0.18
17 -0.33
18 0.48
19 0.36
2 -0.19
20 0.36
22 -0.15
23 0.28
24 0.69
25 -0.15
26 -0.15
27 -0.01
28 -0.15
29 0.08
3 -0.68
30 -0.15
31 -0.15
32 0.12
33 -0.15
34 -0.15
35 -0.14
36 -0.15
37 -0.15
38 0.28
39 0.14
4 -0.65
40 -0.15
41 -0.15
42 0.19
5 -0.65
54 0.27
57 0.15
58 0.15
59 0.15
6 -0.57
60 0.37
61 0.4
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.36
74 0.15
75 0.15
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 cation
1 10 donor
1 11 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 10 16 17 21 22 rings
6 21 22 25 26 28 29 rings
6 27 30 31 33 34 35 rings
6 32 36 37 40 41 42 rings
6 8 12 15 16 17 18 rings
6 9 12 13 14 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
0396610900000001

> <PUBCHEM_MMFF94_ENERGY>
110.7639

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.318

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 17545614808626552035
10290309 65 17692259538395856601
10985338 1 16669073762021831329
11297750 10 18343298189465043640
12107183 9 17775297091925886011
12422481 6 17703793677427938211
12788726 201 18408318865771989690
13690498 29 18413394224657226726
14675019 173 18337117868769477603
15081414 286 18122904493116239075
15198563 99 18409735040700050253
15324884 4 18056168376755155408
15664458 14 17911518693348092869
15705408 1 17840856701656277246
15775530 1 17914867990132829528
16087824 20 18341339894936739019
16993438 75 18192435164952756673
20721686 124 16819672731374689985
22440779 20 18410568487656688132
24771750 20 16964643914816981748
25223398 141 18264488382176663836
3103668 31 18338237063868588533
3388396 114 17903662992295423652
4058900 60 17402892224377203837
4144715 1 17983580989774343099
46939830 39 18268441294398896689
504843 32 18049442543804751684
6058803 2 17553209113865109407

> <PUBCHEM_SHAPE_MULTIPOLES>
811.65
13.69
10.72
2.21
14.9
26.41
0.63
-18.65
0.08
-13.24
-7.14
-0.96
0.98
4.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1763.462

> <PUBCHEM_SHAPE_VOLUME>
449.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$