59178318
  -OEChem-04232407043D

 61 64  0     0  0  0  0  0  0999 V2000
   -6.1446   -0.8209   -0.8566 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667    1.9323   -2.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905    2.3292    0.9067 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    0.2949    0.2314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577    2.6118   -0.2750 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    2.6155    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.9346    1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7047   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539   -0.0330    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716    3.2413    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    3.3410    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -0.6742   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    3.8711    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314    3.9126   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028   -0.6592    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581   -1.6552   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6020   -1.6250   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573   -2.6213   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792   -2.6061   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190    1.7374   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0152   -1.6089    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049    0.4816   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196    0.1241   -1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -0.2507   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408   -1.5367    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617   -1.9006    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569   -2.4082    1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5753   -3.1223    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730   -3.6267    1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   -3.9832    1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    3.6542    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    2.4913    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062    0.7527    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834    0.6970    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088    1.9415   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    1.9145    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   -1.0506    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    0.0209   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    4.2544    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    2.9537    2.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    4.0218    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    2.3692    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295    4.8795   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    3.2376   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    4.5729    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    4.3071   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0373    0.0946    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -1.6891   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    2.3525    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293   -3.3830   -2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704   -3.3627   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124   -0.9321   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0741   -1.2781    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4619   -2.6080    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234    1.0284   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267   -0.4579   -2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    0.0662    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340   -2.1481    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5974   -3.4181    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -4.2944    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -4.9293    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 20  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  5 49  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  2  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59178318

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.33
10 0.27
12 0.1
14 0.3
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.57
20 0.62
21 0.14
22 -0.12
23 0.37
24 -0.18
25 0.03
26 0.1
27 -0.15
28 -0.15
29 -0.15
3 -0.81
30 -0.15
4 -0.84
47 0.15
48 0.15
49 0.37
5 -0.73
50 0.15
51 0.15
57 0.15
58 0.15
59 0.15
6 0.27
60 0.15
61 0.15
7 0.27
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 cation
1 4 cation
1 5 donor
6 1 22 23 24 25 26 rings
6 12 15 16 17 18 19 rings
6 25 26 27 28 29 30 rings
6 3 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0386FD4E00000001

> <PUBCHEM_MMFF94_ENERGY>
78.246

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10462674 369 18340220673324428454
10838868 158 18055933016921007270
10864689 126 18334282177085038539
11387372 6 18409739448270237113
117089 54 18411985797000400759
11756154 5 18411692188846385354
11828532 37 18189059870789168883
12645989 146 18270960262384646031
13402501 40 18265044907270012057
1361 87 18409158914087566861
13782708 43 18337110167329451090
14866123 147 18341336592181196113
15183329 4 18113615660425152442
15351339 4 18190453862106125146
15361156 5 18412821408773543509
15406563 47 17269191662047393732
15510800 12 18412254056304336066
16993438 75 18127974109351107639
17627616 140 17830735352918793459
17909252 39 18342180016019918848
21033650 10 17385438795872757569
21196832 93 18409452492688149974
21307412 95 18335689573469601303
21796203 349 17418098767053720664
23428019 142 18192992608547068722
23466295 7 18411707556229263049
23536364 44 18409449150412640994
23559900 14 18189329233888831677
25025965 108 17342351022825084206
329604 57 18411983555338585236
395649 100 18267306440033718342
404807 14 18340496655402341139
4073 2 18198062474591497996
437795 139 18259989254168885132
437795 150 17983601632167481022
437815 12 18343016697118279573
4435113 14 18263647432175546651
4461854 278 15739399911158167123
484985 159 18338802208956720609
484989 97 18272090475466418072
49967989 163 18265065652347907670
5047190 19 18336557019366806750
5365585 94 18341331110895356829
6009941 240 18267298730029358796
6431902 208 18130220459373462172
6823239 73 17973432493634408297
9980921 52 17483662774489284047

> <PUBCHEM_SHAPE_MULTIPOLES>
600.42
18.18
5.81
1.68
19.38
2.2
-0.3
-20.43
-3.71
-4.02
1.92
-1.18
0.14
4.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1256.172

> <PUBCHEM_SHAPE_VOLUME>
340.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$