58808395
  -OEChem-05062419193D

 63 66  0     1  0  0  0  0  0999 V2000
    3.9500    0.3687   -2.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -0.0060    2.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051    1.7753    0.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -0.9781    0.4435 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    1.8440   -0.3995 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    3.1009   -0.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614   -2.3776   -1.9366 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580   -0.3911    0.0561 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2336   -0.6253    1.0778 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8028   -1.6879   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421   -1.6964    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   -2.7352    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -2.9905    1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543    0.6261   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -0.6318    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    2.9968   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -1.0911    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    3.0499   -1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -1.3142    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -1.3004   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735   -1.7479    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -1.7316   -1.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978   -1.9622   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    2.7680    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -1.9799    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    2.3555   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    2.8465    1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   -2.4079    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266   -2.5901   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037    2.0217   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    2.5129    1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931    2.1006    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437    1.8784    1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275    0.0211    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    0.2933    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -2.0972   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502   -1.4915   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102   -1.9235    2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4557   -1.3011    2.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268   -2.3974    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722   -3.6724   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -3.4873    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -3.6794    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -1.5927   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    1.9702    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    2.9746   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    3.8828   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    3.9256   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498    2.1486   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -1.1558    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524   -1.1092   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    3.4327    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -1.8807   -2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1068   -1.8265    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    2.2914   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    3.1652    2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0531   -2.5912    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7493   -2.9232   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    1.7025   -1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    2.5951    2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8958    1.5807    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223    2.9111    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    1.1841    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 44  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 45  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  6 52  1  0  0  0  0
  7 23  1  0  0  0  0
  7 29  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  2  0  0  0  0
 20 51  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 54  1  0  0  0  0
 26 30  1  0  0  0  0
 26 55  1  0  0  0  0
 27 31  2  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58808395

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
118
6
136
19
171
81
76
88
40
173
106
7
39
34
35
141
38
83
115
133
65
15
82
120
45
59
67
157
100
68
95
42
3
137
21
119
108
162
44
113
2
164
12
139
66
151
52
47
53
56
112
11
98
109
49
13
31
16
25
142
5
161
168
41
143
23
30
150
57
104
4
125
102
91
103
20
134
60
93
46
163
55
111
156
17
50
135
18
69
75
116
37
24
123
79
58
73
94
22
132
158
107
74
26
8
129
86
62
130
48
117
124
51
140
92
61
99
165
169
131
121
87
14
147
170
84
167
54
152
78
126
127
96
144
63
80
36
85
32
138
28
72
90
146
101
105
27
97
77
122
43
114
9
71
29
159
160
154
89
148
70
155
145
149
166
10
64
172
128
153
110
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.57
14 0.57
15 0.54
16 0.3
17 0.09
18 0.37
19 -0.15
2 -0.57
20 -0.15
22 -0.15
23 0.31
24 0.1
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.16
3 -0.36
30 -0.15
31 -0.15
32 0.08
33 0.28
4 -0.73
44 0.37
45 0.37
5 -0.73
50 0.15
51 0.15
52 0.4
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.87
60 0.15
7 -0.62
8 0.06
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 cation
1 6 donor
1 7 acceptor
6 17 19 20 21 22 23 rings
6 24 26 27 30 31 32 rings
6 7 21 23 25 28 29 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0381584B00000001

> <PUBCHEM_MMFF94_ENERGY>
89.9581

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.931

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17904203972583919549
1100329 8 18337392643444686753
11513181 2 18270695241506189766
11578080 2 17846204588595464936
12107698 1 18269847561460410780
12422481 6 18125752095779120625
12788726 201 18270687578936185071
13165053 137 15305882611117216202
13583140 156 17459759107583673233
14117953 113 17832423094835945565
15297060 5 17774171084438035273
1813 80 18200868595020876839
20764821 26 18272103655544786967
2132832 1 18335688452003062842
2818148 4 18334857216432375280
312423 11 18334011688038766946
345986 75 18200594812345943369
460360 51 18337380617272351477
469060 322 17530964734655362892
56633871 153 18193557761940142730
6287921 2 17482007631035712785
7164475 11 18411415103510861106
7471813 234 18337661010355107790

> <PUBCHEM_SHAPE_MULTIPOLES>
641.59
10.87
4.75
1.94
2.48
2.03
0.01
-7.08
0.32
-1.13
-0.37
-0.06
-0.16
-3.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1378.781

> <PUBCHEM_SHAPE_VOLUME>
351.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$