60158809
  -OEChem-04262402113D

 59 61  0     1  0  0  0  0  0999 V2000
   -1.8988    3.0744   -0.6922 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4590   -3.4772    0.2009 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023    3.9161    0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    3.0847   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.5234    2.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744    1.1055    2.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332   -2.9843   -0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909   -4.3335   -1.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    1.4586   -0.3042 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.3704    2.4760   -0.5315 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.4522   -0.5460   -0.4017 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    1.1186    0.9505 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   -0.0827    0.8008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    1.1197    0.6223 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7300    2.1519    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649    3.4830   -1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    3.6895   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023    0.4210   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    2.6879   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775    0.9249    1.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -0.6192   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    1.3942   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    0.3432   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571   -0.4407   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831   -1.7634   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -1.4064   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -2.7291    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -1.8419   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997    0.2985    4.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653   -2.5506   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118   -2.7597   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440   -3.7957   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -3.9408    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    0.1572    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    3.0542    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703    1.7109    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    4.4190   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193    2.7211   -2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    4.0400   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    4.5092   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497   -0.0496   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    0.8804   -2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    3.3477    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    3.1809   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454    0.1650   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    0.4457   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -1.9179   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0401   -1.2677   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847   -3.6202    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4981   -2.2877   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133   -1.6819   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222   -0.0161    4.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508   -0.4967    4.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    1.2228    4.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024   -3.7181   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813   -2.3221   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -2.9564    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -4.5418    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -4.4454    1.8498 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  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 30  1  0  0  0  0
  5 20  1  0  0  0  0
  5 29  1  0  0  0  0
  6 20  2  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 32  2  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 30  2  0  0  0  0
 26 48  1  0  0  0  0
 27 30  1  0  0  0  0
 27 49  1  0  0  0  0
 28 31  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60158809

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.33
10 -0.81
11 0.31
12 -0.23
13 -0.42
14 0.42
15 0.27
16 0.11
17 0.27
18 0.5
19 0.45
2 -0.19
20 0.66
21 -0.14
22 0.05
23 -0.3
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.26
29 0.28
3 -0.65
30 0.19
31 0.28
32 0.66
33 0.06
4 -0.65
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.43
6 -0.57
7 -0.43
8 -0.57
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 cation
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 8 acceptor
5 11 12 13 22 23 rings
6 21 24 25 26 27 30 rings
7 1 9 10 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0395F35900000001

> <PUBCHEM_MMFF94_ENERGY>
62.1862

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.617

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 16811254956030743508
12422481 6 18199488631156319585
12539773 59 17559107675365899646
13383661 66 18129399214319160030
13560911 43 18261389005517734058
1361 2 18048036556042537262
14725015 67 18336252522980475850
17909252 39 18265050421481252857
17974551 9 14544536951752701396
19930381 70 18335416919453766271
20764821 26 18190752925326775126
20775438 99 17762862551606957575
20775530 9 18272930518696738070
23559900 14 18122612019752169879
3027735 51 18411419496782259603
345986 75 17346329235939208915
4394409 98 16528039379250661966
463206 1 18050285873860958558
469060 322 18336838545254896850
5309563 4 18410012177717788623
66674814 147 18266176313003571250

> <PUBCHEM_SHAPE_MULTIPOLES>
615.58
9.32
6.19
2.27
1.01
1.82
-3.08
7.39
2.79
-0.03
1.94
-0.75
-0.73
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1268.402

> <PUBCHEM_SHAPE_VOLUME>
354.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$