60186724
  -OEChem-04262405453D

 75 80  0     1  0  0  0  0  0999 V2000
    6.0598   -2.8491    1.7248 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    6.2123   -2.4431 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119    3.4221    2.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315    1.1771    1.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2907   -1.4307   -1.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770    1.1035    1.3164 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -3.3206    0.2244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969    1.1233    0.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195    3.1253    0.7752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -1.2199    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -0.5428    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -1.3146   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -2.6384    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -0.3359    1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    0.7885    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176    1.7559    1.3125 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1582   -2.1484   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -3.7373    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.0175   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3370    0.0435   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014    2.2186    2.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -4.4199   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    1.7675    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436   -2.2392   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896    2.4383    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6412   -0.0637   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494   -4.0375   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1443   -2.3608   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0295   -1.2882   -1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -3.6127    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980   -4.1075   -1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    3.9140   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3912   -3.2579    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431   -3.7525   -1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398   -3.3279   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    5.2678   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699    3.3366   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1503   -0.2958   -1.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    6.0443   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    4.1130   -1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    5.4668   -1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -0.3163   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977   -1.7706   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -2.9299    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134   -2.6407    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715   -0.4158    2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -0.6962    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717    2.6119    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811   -1.5079   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850   -2.4303   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271   -3.9731   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -4.6473    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333    1.4799    3.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694    2.4249    2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -4.7741   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428   -5.2778    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692   -3.0882   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9220    2.4334    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206    3.2074    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877    2.6555   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2889    0.8012   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4580   -3.3065   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194    3.6191    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    3.6967    3.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -3.5573    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682   -4.4355   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -3.8064   -2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870   -3.0513   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    5.7300    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    2.2870   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3473   -0.0122   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7712    0.5413   -2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1111   -0.5872   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    7.0983   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    3.6633   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 64  1  0  0  0  0
  4 23  2  0  0  0  0
  5 29  1  0  0  0  0
  5 38  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 23  1  0  0  0  0
  9 32  1  0  0  0  0
  9 63  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 18  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 26  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 27  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 24 28  2  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 29  2  0  0  0  0
 26 61  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 62  1  0  0  0  0
 30 33  1  0  0  0  0
 30 65  1  0  0  0  0
 31 34  2  0  0  0  0
 31 66  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
 34 35  1  0  0  0  0
 34 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 39  1  0  0  0  0
 36 69  1  0  0  0  0
 37 40  2  0  0  0  0
 37 70  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
 39 41  2  0  0  0  0
 39 74  1  0  0  0  0
 40 41  1  0  0  0  0
 40 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60186724

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.19
10 0.18
11 -0.18
14 0.3
15 -0.33
16 0.48
17 0.27
18 0.27
2 -0.19
20 -0.15
21 0.28
22 0.41
23 0.69
24 -0.15
25 0.26
26 -0.15
27 -0.14
28 -0.15
29 0.08
3 -0.68
30 -0.15
31 -0.15
32 0.12
33 0.19
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.28
39 -0.15
4 -0.57
40 -0.15
41 0.19
5 -0.36
57 0.15
6 -0.66
61 0.15
62 0.15
63 0.37
64 0.4
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.81
70 0.15
74 0.15
75 0.15
8 0.05
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 cation
1 8 cation
1 9 donor
5 8 11 15 19 20 rings
6 19 20 24 26 28 29 rings
6 27 30 31 33 34 35 rings
6 32 36 37 39 40 41 rings
6 6 10 11 14 15 16 rings
6 7 10 12 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
0396606400000001

> <PUBCHEM_MMFF94_ENERGY>
124.1507

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.15

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 17833283286658936498
10940486 97 18055636114627263361
11017883 126 18262229049507312596
11049842 53 18196357342056820872
11062273 29 18114186315080151237
12522641 126 18270104851223284327
12660671 118 17897139464224777264
14068700 675 18201151040791902923
14114211 68 18195245740565480749
14143925 63 18272381854532218764
15082195 135 18410006676223235269
15198563 99 18051413972448464918
15439362 3 18263077867961933717
15721738 15 18126572455533323684
15968369 26 18124013870585009451
16992828 155 17400659125141249636
21583282 1 17845073224899462062
21716022 299 18342742926975606325
23559900 14 18200576031166621123
23576562 1 18265894654145211317
24180151 248 18334007303568326509
24771293 8 18271518698817815794
24771750 20 18267022937242113943
3388396 114 18120966957130708998
4046055 25 18055915394253271631
4058900 60 18193278709789100185
4394409 98 17979911932646999792
44802255 64 17539701613000722028
5265222 85 17544195338808969309
6608658 132 17978807718098509406

> <PUBCHEM_SHAPE_MULTIPOLES>
791.68
14.23
9.89
2.01
13.43
13.82
-0.5
-12.27
8.57
-20.09
4.48
-0.02
1.48
-4.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1735.479

> <PUBCHEM_SHAPE_VOLUME>
430.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$