60186877
  -OEChem-04232416153D

 72 77  0     1  0  0  0  0  0999 V2000
   -2.3009   -4.1731   -1.2064 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    4.4812   -2.4705 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    2.9881    3.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490   -5.5200   -0.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -3.8726   -2.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    1.5487    0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627   -1.3378   -1.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    1.2750    1.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -3.1108   -0.7558 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842    1.1389    0.7543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903    3.4246    0.7783 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -1.0161    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -2.4897    0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.9621   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -0.1863    1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -0.4083    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    0.8557    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    1.8166    1.4505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6172   -3.1866    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -1.7060   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680   -0.8793   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    0.1027    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    2.0635    2.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440    2.0562    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893   -2.0306   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -0.0228   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -3.6083   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325   -2.1694   -1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608   -1.1806   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -2.5956   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -4.1740    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608    4.3663   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472   -2.1485    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182   -3.7269    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855   -2.7143    1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052    3.9523   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760    5.7069   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653   -0.2890   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649    4.8788   -1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355    6.6336   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801    6.2196   -1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -2.5441    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718   -3.0717    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640   -1.4086   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    0.0780   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224   -0.4590    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -0.4109    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    2.7540    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -2.7223    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -4.2333    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493   -1.6949   -2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746   -1.1935   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273    1.9979    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    2.5060    3.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    1.1434    3.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -2.8126   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435    0.7884    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444   -3.0616   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    3.8066    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    3.1351    4.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507   -2.1382   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487   -4.9627    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1217   -1.3592    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255   -4.1666    2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3680   -2.3660    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    2.9228   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    6.0426    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554   -0.5825   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3482   -0.1685    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059    0.6482   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358    7.6774   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    6.9407   -2.2854 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 39  1  0  0  0  0
  3 23  1  0  0  0  0
  3 60  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 53  1  0  0  0  0
 11 24  1  0  0  0  0
 11 32  1  0  0  0  0
 11 59  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 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 20  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  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 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  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 54  1  0  0  0  0
 23 55  1  0  0  0  0
 25 28  2  0  0  0  0
 25 56  1  0  0  0  0
 26 29  2  0  0  0  0
 26 57  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 58  1  0  0  0  0
 30 33  1  0  0  0  0
 30 61  1  0  0  0  0
 31 34  2  0  0  0  0
 31 62  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 63  1  0  0  0  0
 34 35  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 39  1  0  0  0  0
 36 66  1  0  0  0  0
 37 40  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 41  2  0  0  0  0
 40 41  1  0  0  0  0
 40 71  1  0  0  0  0
 41 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60186877

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <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 -0.15
36 -0.15
37 -0.15
38 0.28
39 0.19
4 -0.65
40 -0.15
41 -0.15
5 -0.65
53 0.27
56 0.15
57 0.15
58 0.15
59 0.37
6 -0.57
60 0.4
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.36
71 0.15
72 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 39 40 41 rings
6 8 12 15 16 17 18 rings
6 9 12 13 14 19 20 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>
039660FD00000001

> <PUBCHEM_MMFF94_ENERGY>
108.2189

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.318

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 17257663738435271351
10258939 38 18195509610497788928
10290309 65 17835533625851457953
10985338 1 16957022693324744729
11297750 10 18271242820172767216
11445158 3 16823864636472029276
11991303 11 18191028898033453460
12422481 6 17631740494210666515
12788726 201 18407758140590483282
13690498 29 18341058479915516334
14675019 173 18264499549655700739
15081414 286 17978511158673934987
15198563 99 18409454691104978429
15484559 13 17477188445431692925
15664458 14 18055637205807633637
15705408 1 17696465561852538582
15775530 1 17986928904090910456
16087824 20 18340778066022568483
16993438 75 18264212413669461625
19309040 13 11210265617040321903
22440779 20 18410571811919125213
24771750 20 16675853904263096852
25223398 141 18335702689334638324
3103668 31 18409449172282797861
4058900 60 17689716355422136773
44802255 64 18120112602124963580
463206 1 15959773193659040961
504843 32 18193561056148312844
5080951 261 18130501942914227338
9961470 85 17765704729853672834

> <PUBCHEM_SHAPE_MULTIPOLES>
791.07
12.93
10.37
2.13
21.05
17.19
0.65
-11.78
-3.38
-18.61
-4.65
-0.66
0.89
4.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1721.341

> <PUBCHEM_SHAPE_VOLUME>
436.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$