30773
  -OEChem-09292113133D

 29 29  0     0  0  0  0  0  0999 V2000
   -2.9963    3.2133    0.2725 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5540    1.3214   -0.1645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854   -1.6366   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453   -0.1828   -0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    2.1816    0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789    0.6683    0.0830 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -1.3566    1.7793 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    0.2566   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    0.8840   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403   -0.5216   -1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927    1.1002   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.6458    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -0.3198   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465   -2.7866   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640   -4.0671   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259    1.8915    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653    2.2855   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    1.4675    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    0.1194   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    1.5623   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635   -1.1728   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -1.1865   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    0.1535   -2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -2.7403   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -2.8243    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920   -1.7370   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -4.1635    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848   -4.0816   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -4.9393   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  2  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  2  0  0  0  0
  7 12  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  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 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30773

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
11 0.72
12 0.36
13 0.72
14 0.37
16 0.8
17 0.4
2 -0.87
26 0.4
3 -0.87
4 -0.62
5 -0.62
6 -0.62
7 -0.56
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 donor
1 7 acceptor
3 8 9 10 hydrophobe
4 2 4 5 11 cation
4 3 4 6 13 cation
6 4 5 6 11 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0000783500000001

> <PUBCHEM_MMFF94_ENERGY>
41.3396

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
11680986 33 16464165394545423817
12500047 106 18340485569595481228
12553582 1 18121496014616572835
12788726 201 18342447175769898095
13538477 17 18334570257003765894
14178342 30 18336811083424021096
14787075 74 17541655462775191028
15279307 12 18260268512594421594
15309172 13 18196105338913865553
15375462 189 18043811111271855699
15669948 3 18410009940171370924
15775835 57 18115596924385444088
15852999 172 17987513702247268204
15906896 17 18271796917776266711
16752209 62 18411413982371292607
16945 1 18411702096993071901
20510252 161 18201164252158973177
20645476 183 18115607949260239373
20711985 344 18341050808565952911
20871998 184 18058736934368558278
2255824 54 16684015588124740535
23493267 7 18343026558289422692
23526113 38 17561094574687287470
23557571 272 18202012053144181828
23558518 356 18191031299031714364
23559900 14 18200318698427298318
23598294 1 18409168792248564617
2748010 2 18122924039865740021
3071541 12 17258785819789081773
3091708 16 8983827490637064593
34934 24 18052534671186529263
43471831 8 18122910820167496777
633830 44 17842278060473875605
7364860 26 17331960521908845493
81228 2 18271242819887442627

> <PUBCHEM_SHAPE_MULTIPOLES>
301.26
5.3
4.05
1
2.82
3.39
-0.12
-1.92
-0.08
-5.36
0.02
0.94
0.32
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.425

> <PUBCHEM_SHAPE_VOLUME>
174.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$