66761413
  -OEChem-04262403173D

 58 61  0     1  0  0  0  0  0999 V2000
   -4.3770   -4.1115   -0.7567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199    2.6657   -1.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    3.2738    0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    0.5374   -0.7213 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6265    2.2800    0.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040    1.3512    0.7070 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    1.3695   -1.5211 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4255    0.6874   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149    0.0912    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547    0.6561    1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -0.7611   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707   -0.2230    2.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -0.2754    2.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -1.1981    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    2.5848   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    1.7507   -2.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -1.6604   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867   -2.5155    1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    1.9170    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234   -2.9631   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    2.3456   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -3.3910    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -0.0078    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   -0.2074   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554    1.0902    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921    2.0777    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897   -1.0495    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -1.4636   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -2.3227    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610   -2.5282   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    0.8154   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825    1.7523   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147    0.2220   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523    0.3286   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565   -1.0035    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    0.7419    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502    1.6738    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275    0.1940    3.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901   -1.2350    2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    0.7325    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -0.6220    2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    3.3555   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    3.0272   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    2.4644   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    0.8783   -3.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    2.2483   -3.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468   -1.3554   -2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -2.8666    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    2.0510    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    2.8166    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    1.2065    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016   -3.6441   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -4.4058    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3897    1.3793   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8837    1.0632    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -0.9029    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7895   -1.6093   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -3.1561    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 21  2  0  0  0  0
  3 26  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 49  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  6 26  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  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 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  2  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 18 22  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  2  0  0  0  0
 20 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 27 29  2  0  0  0  0
 27 56  1  0  0  0  0
 28 30  2  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66761413

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
11 0.1
13 0.14
14 -0.14
15 0.3
17 -0.15
18 -0.15
19 0.36
2 -0.57
20 -0.15
21 0.57
22 -0.15
23 0.12
24 -0.14
25 0.2
26 0.57
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.18
4 -0.84
47 0.15
48 0.15
49 0.37
5 -0.73
52 0.15
53 0.15
56 0.15
57 0.15
58 0.15
6 -0.48
7 0.37
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
5 6 23 24 25 26 rings
6 11 14 17 18 20 22 rings
6 23 24 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03FAB2C500000001

> <PUBCHEM_MMFF94_ENERGY>
95.7099

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.609

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412553132273433495
11118852 30 18409729547842819536
11513181 2 18059296457418756095
12422481 6 18265037051943905994
12553582 1 18408329873582777689
12633257 1 17822006514731230054
12788726 201 18264210390946308219
13617811 41 18410287000792698025
14040221 299 17769927992401530030
14081887 123 18270956852127319728
14117953 113 17472981701618089253
15001296 14 18191022507001063717
16114785 44 14967826397038250696
17980427 23 18113330934342509600
18681886 176 18338240466052665380
19026451 147 18120642789361826395
20511986 3 18114732806740096677
20715895 44 17898838068562347493
20764821 26 17904490953967016931
21315764 371 18273497888066011944
21421861 104 17896045355892556648
22393880 68 18340220690024334253
23557571 272 18273495675820270179
23559900 14 18127702530047716303
3052486 1 18411978104977464242
339767 52 18411131446437465589
439807 62 17677329571483999307
463206 1 18335148621653133665
5309563 4 17762066832344991859
5895379 119 18410859849758863794
6442390 28 18201993344577701250
6823239 73 18060148647459288908

> <PUBCHEM_SHAPE_MULTIPOLES>
592.57
11.32
4.42
1.82
3.97
1.62
-0.18
0.92
1.33
4.13
-0.87
-2.83
-0.36
-1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1257.148

> <PUBCHEM_SHAPE_VOLUME>
331.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$