598383
  -OEChem-04232416313D

 61 62  0     0  0  0  0  0  0999 V2000
    2.4967    2.2428    0.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -3.0697    0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790    1.2352    0.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    0.8608    1.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    1.9281   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219    0.8574    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    2.0707    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    1.8854   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797   -0.4124   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961    1.2470    2.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    0.4445   -2.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2912   -0.8136    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8313    0.2153    1.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.3961   -2.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7390   -2.1034   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425   -1.0325   -3.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1538   -2.4873    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713    0.1868    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    1.0233    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -1.1421    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    0.3467    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708   -1.0400    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485   -1.8510    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247    1.1076   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618   -1.6685   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1113    0.4790   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2296   -0.9062   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    2.9696   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722    1.4663   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375    1.6751    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    0.6416    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151    2.8370    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813    2.6310    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    2.4092   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    2.4214   -2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832   -1.2303    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760   -0.2859   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    1.9463    3.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117    0.7379    2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -0.1351   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926   -0.0428   -2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3188   -0.9508    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9919   -0.0051    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428   -0.5063    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674   -0.3353    2.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    0.9718   -3.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    0.8606   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6982   -1.9795   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0556   -2.9203   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    1.8731    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -1.6288   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674   -1.5141   -3.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.0433   -3.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2233   -2.6490    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8670   -1.7043   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4531   -3.4126   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -1.7846    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    2.1891   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768   -2.7471   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9439    1.0707   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541   -1.3931   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 23  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 50  1  0  0  0  0
  5  8  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 14  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 58  1  0  0  0  0
 25 27  1  0  0  0  0
 25 59  1  0  0  0  0
 26 27  2  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
598383

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
13 0.37
18 0.11
19 0.47
2 -0.57
20 -0.14
21 0.09
22 0.09
23 0.47
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.81
4 -0.87
5 0.27
50 0.4
57 0.15
58 0.15
59 0.15
6 0.27
60 0.15
61 0.15
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 3 cation
1 4 cation
1 4 donor
6 18 19 20 21 22 23 rings
6 21 22 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0009216F00000001

> <PUBCHEM_MMFF94_ENERGY>
40.4643

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17168146719448561568
10498660 4 15503215561988782948
10674148 151 12895082821024677660
10693767 8 18197508329475034222
12011746 2 15791731914374813165
12236239 1 17917433069309123824
12596602 18 18343023272312504092
12633257 1 17203322373555441087
13726171 33 15480692315797754936
13782708 43 17459189569520113890
14040221 299 17917719006557032119
14251764 30 18272646900879356483
15238133 3 10663816420541088706
16752209 62 16557886932826322580
17357779 13 16877949308446937165
21403212 168 13110970808394702241
23557571 272 16371587877602655972
3009799 131 15068619405402675567
3178227 256 16200157624947130059
439807 62 18412544319512479043
465052 167 17846500378782191529
497634 4 18339364063487843713
5385378 56 14548751581157948556

> <PUBCHEM_SHAPE_MULTIPOLES>
533.95
16.61
2.56
2.3
16.25
0.81
-1.48
11.35
-0.57
1.7
0.26
0.59
-0.46
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1082.46

> <PUBCHEM_SHAPE_VOLUME>
312.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$