60158798
  -OEChem-04242422333D

 59 61  0     1  0  0  0  0  0999 V2000
   -2.6371    2.4722   -0.6941 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    3.3253    0.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353    2.2258   -1.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    0.3591    2.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878    0.4910    2.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -2.4602   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -4.0864   -1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    0.9756   -0.2971 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6860    2.5588   -0.5491 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.3231    0.2348   -0.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    1.8401    0.9245 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034    0.7755    0.7799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    0.8801    0.6249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1316    2.1206    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    3.1368   -1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    3.6224   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -0.0897   -1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516    3.0631   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802    0.5584    1.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -1.3102   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    1.9522   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    0.9360   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -2.3383   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301   -1.4146   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -3.4710    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412   -2.5472   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -0.9487   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716    0.0412    4.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909   -3.5754   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493   -2.0901   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386   -3.4791   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   -3.7584    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170    0.0275    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    2.9412    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    1.8465    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    3.9872   -2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    2.3942   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355    4.0941   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428    4.4213   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754   -0.3571   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    0.2818   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    3.7556    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    3.6302   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    0.6696   -2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582   -2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   -0.6214   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -4.2717    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8011   -2.6286   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057   -1.2524   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886   -0.6700   -1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.0927    4.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -0.8914    4.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    0.8612    4.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445   -4.4574    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267   -2.9509   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -1.7976   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -2.8532    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092   -4.5330    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -4.1140    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 28  1  0  0  0  0
  5 19  2  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 31  2  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 29  2  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  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
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 32  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60158798

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.33
10 0.31
11 -0.23
12 -0.42
13 0.42
14 0.27
15 0.11
16 0.27
17 0.5
18 0.45
19 0.66
2 -0.65
20 -0.14
21 0.05
22 -0.3
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.26
28 0.28
29 -0.15
3 -0.65
30 0.28
31 0.66
32 0.06
4 -0.43
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.57
54 0.15
6 -0.43
7 -0.57
8 -0.85
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 7 acceptor
1 9 cation
5 10 11 12 21 22 rings
6 20 23 24 25 26 29 rings
7 1 8 9 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
0395F34E00000001

> <PUBCHEM_MMFF94_ENERGY>
62.1258

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.617

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17098916931857441589
12156800 1 15377887562183679678
12422481 6 18198363882379567225
12539773 59 17703228412471008126
12596599 1 17916318138775213230
13122387 1 17402332569027526590
13383661 66 17985289588236495590
1361 2 17903637736816193870
14400156 96 16544403377265967649
14725015 67 18264475351657487322
17909252 39 18048877695449898753
19930381 70 18191300683453447391
20764821 26 18262526892556564630
20775438 99 17908102591628308799
20775530 9 18272651285640195398
3027735 51 18411138077729924499
4394409 98 16889168514479777903
463206 1 18266178331996441550
469060 322 18336556030859138280
5309563 4 18266177416688899199
66674814 147 18050000288168405778

> <PUBCHEM_SHAPE_MULTIPOLES>
602.27
8.91
5.99
2.31
4.1
2.24
-3.17
5.44
3.09
-0.58
1.83
-1.04
-0.49
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1237.4

> <PUBCHEM_SHAPE_VOLUME>
346.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$