2578
  -OEChem-04252405553D

 21 20  0     0  0  0  0  0  0999 V2000
   -4.2047    1.4290   -0.8042 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -0.4395   -1.6893 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    1.5770    0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696   -2.4208   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -0.4041    0.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -0.3288    0.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -1.8620    0.1353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    0.1909    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    0.3241    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    0.3660    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    0.7048   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246    0.8634   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -0.5254    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017    1.0312    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    1.1414    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -0.4145    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -1.3192    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -0.1043   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    1.4699   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893    1.3418   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    1.5961   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2578

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
57
27
74
30
77
58
40
15
32
53
81
79
50
60
43
12
69
49
55
7
47
76
80
67
5
34
21
2
51
36
3
46
24
28
52
44
11
54
33
22
64
78
82
48
70
23
45
20
9
73
56
26
65
39
6
19
37
10
72
18
59
63
62
66
61
38
83
31
41
13
17
68
35
29
16
42
75
4
71
25
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.29
10 0.69
11 0.29
12 0.29
17 0.37
2 -0.29
3 -0.57
4 -0.16
5 -0.18
6 -0.73
7 -0.02
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00000A1200000001

> <PUBCHEM_MMFF94_ENERGY>
12.9749

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10726558 24 18337954485211681861
11127187 94 18200050519873004262
11206711 2 18265888249473136215
11769659 78 14333402333327389908
12138202 97 18413106182021444887
12932764 1 18187931728555190592
13549 16 17418088776574525381
15279308 100 18410565219213241201
15775835 57 18040149608770569957
18186145 218 18343580707533250545
20201158 50 17703240537696356886
20279233 1 17775566464095056810
20645476 183 18041003946554039634
20645477 56 18336545005551950104
20645477 70 16988848280618088516
20653085 51 17677065619424755388
20711983 171 17603304851483297894
20871999 31 18337959007543401246
21293036 1 18341608218000986769
22218785 32 18412262796599778335
23526113 38 17489295404246319024
23557571 272 18265898141067687956
23559900 14 18272369785510768176
2748010 2 18055626463255175896
3248919 1 17775009015899841872
81539 233 17896308113749775515
9882013 296 10953753208895643158

> <PUBCHEM_SHAPE_MULTIPOLES>
224.01
7.04
1.74
1.23
0.08
1.12
-0.37
-2.74
-3.45
1.25
-0.04
-0.84
-0.17
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.475

> <PUBCHEM_SHAPE_VOLUME>
146.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$