58900164
  -OEChem-04262414123D

 50 53  0     0  0  0  0  0  0999 V2000
    2.8669    0.6943    0.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9867    0.0395   -0.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8175   -0.3027    0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    0.9525    0.0961 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   -1.2123   -0.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612   -0.8420    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844    1.0745   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9132   -1.3910    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2267    0.4641   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    0.2676    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1235   -0.8354   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -0.8025   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168    1.5651    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440   -0.5750   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408    1.7925    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544    0.7224    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    0.0927   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -0.3431   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -0.0094   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959   -1.0131   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -1.4980   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4517   -0.6877   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    1.3200    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456    0.6417    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837    1.6454    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809   -1.7603   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -1.6925    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816   -0.2780    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0500    1.8454    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477    1.5583   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7606   -2.0887   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3512   -1.9623    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8990    1.2799   -1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0846   -0.1740   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5801   -1.3770    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0579   -1.5154   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8094   -0.0208   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820   -1.8187   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7773    2.4201    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -1.4381   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734    2.8084    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    1.9381    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059   -2.0547   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -2.5121   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    2.1293    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8986    0.9085    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1908    2.6802    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6794   -2.2031    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1467   -2.5494   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4209   -1.3669   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 42  1  0  0  0  0
  5 17  2  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58900164

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.28
10 0.1
11 0.27
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.1
17 0.56
18 0.09
19 0.05
2 -0.84
20 -0.15
21 0.08
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 0.14
3 -0.81
38 0.15
39 0.15
4 -0.58
40 0.15
41 0.15
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
6 0.37
7 0.37
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 cation
1 3 cation
1 4 donor
3 4 5 17 cation
5 1 5 17 18 21 rings
6 10 12 13 14 15 16 rings
6 19 20 22 23 24 25 rings
6 2 3 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0382BEC400000001

> <PUBCHEM_MMFF94_ENERGY>
81.4993

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18334292102527548096
10050765 1 18122344571082995699
10299344 5 17704071802234582015
11181472 205 14201668707332438062
11315181 36 18413953889350952953
11524674 6 16200149919670332679
11719270 70 18410572877730987962
12082328 90 18410571752422936189
12166972 35 18335424565392897284
12516196 113 18343301470028824801
12838862 33 18338218432084018003
13885169 127 18259703381140745517
13914758 101 15574708071569378541
14123256 10 18411418410086864365
14150022 121 16917078716136362841
14251764 18 17775287166313389345
14251764 46 18410855468728671874
14856354 85 15554444124574140901
14933364 13 18410856556051892408
150020 25 18260828202430366169
15131766 46 16228885776648208926
15247644 1 16558749009687271262
15419008 47 17603857914528454812
15461852 350 13840273606475017945
15510794 2 18334015003431642866
15716309 27 18201719561280606895
15840311 113 18187649133161988092
15849732 13 18260266360689193119
16120349 18 18340484564357057540
18006028 8 18131350817409242425
18335252 98 18411421704949597407
18608769 82 18411699924177723363
19611394 137 18262530306807762555
19841028 212 17603861153033866906
20238998 120 18186237333872062469
20771845 140 16056594306453066358
20771845 171 14201399336439094954
21049683 271 18342175600282368152
21095086 128 16988847172458438838
21150785 3 17846497045708221743
21267235 1 18412547604365732192
21315763 28 18411982438494120184
22224240 67 17749106703719154442
23035841 295 16988842778538057172
232437 2 18412545418918507471
23559900 14 18340480183464152665
249057 3 16371010736998141479
3004659 81 17967812764786529857
335352 9 18411419539731861342
33684 2 18333448737773713075
34797466 226 17418099832427117252
4073 2 18113904901029606650
4325135 7 18413388739619850036
5283156 175 18335140890616801988
5758199 1 14189577433516798405
59682541 35 18343582979359681090
6081469 158 17967247577360505820
6691757 9 15841556310744405087
67123 10 18409448102435053277
8209 1 18334857220753476013

> <PUBCHEM_SHAPE_MULTIPOLES>
509.27
29.45
1.65
0.72
3.45
0.13
-0.01
-6.28
1.17
-1.11
-0.05
0.61
-0.02
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1102.31

> <PUBCHEM_SHAPE_VOLUME>
280.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$