45791612
  -OEChem-06192423233D

 25 25  0     0  0  0  0  0  0999 V2000
   -3.6646   -1.4714   -1.2156 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    1.1252    0.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    0.4573   -0.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    1.5146   -0.3820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -0.1493    0.0846 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -0.9138   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -1.7331    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    0.7765   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -3.0989    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.1373    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    2.5380   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    0.0473    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182   -1.2298    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -1.3816   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295   -0.7512   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794   -1.1935    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.8639    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655   -3.0018   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -3.6742   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -3.6673    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    2.7626    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692   -1.1092   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    3.5331   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -2.0913    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8471   -1.1429    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45791612

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
10 -0.15
11 0.14
12 0.57
13 0.35
2 -0.57
21 0.15
22 0.37
23 0.15
3 0.31
4 -0.71
5 -0.49
6 0.26
8 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
1 5 donor
1 9 hydrophobe
5 3 4 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02BAB97C00000001

> <PUBCHEM_MMFF94_ENERGY>
15.6642

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18265341603189489074
12932764 1 17845664775551641081
14251717 144 18337948012479955230
15279308 51 18342175523304213519
15375462 189 18263662696220252314
15442244 35 18339647720270809625
15757776 16 18340767168814715052
15852999 172 17679572613136102987
19021347 11 18266742569960068588
20645477 70 18335695096434007783
20871998 184 17620752787120334710
20871998 22 18338519621308855018
21501502 16 18412548712804917685
21650355 55 17760076325234413370
2255824 54 18265059204804807244
23530152 11 17832431173663420158
23552423 10 18337964479468970561
23598291 2 18200890525360675863
257057 1 18265888064873672122
4175511 335 18188776178970231542
603831 33 17915175935013869749
6338986 31 18266451023232574102
7364860 26 18411701027709557250
81228 2 17762624988496907402
81539 233 18044933717080804196

> <PUBCHEM_SHAPE_MULTIPOLES>
248.59
5.48
3.22
0.87
4.26
0.49
-0.11
3.78
-0.52
-2.93
0.18
0.41
0.23
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
483.986

> <PUBCHEM_SHAPE_VOLUME>
151.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
