2507861
  -OEChem-04182423483D

 28 28  0     0  0  0  0  0  0999 V2000
   -3.5313    2.5816    0.0036 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3124   -0.1350   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -1.4385   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    1.7526   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595    0.5182   -0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509    0.4295    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    0.0227   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    0.6808   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -0.2179   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -1.3428   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    0.8659    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   -1.8302   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1283   -0.9107    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.5413   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816   -0.4592    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592   -0.0574    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171   -1.0008    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802    1.5329   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    1.3026   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171    1.3071    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -2.0911   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -2.8959   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1623   -1.2395    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201   -1.5121    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    1.0009    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6356   -0.8337   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6995   -2.0483    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6346   -0.8301    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2507861

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.15
11 0.49
12 -0.15
13 0.16
14 0.71
15 -0.14
16 -0.29
17 0.14
18 0.37
2 -0.43
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.57
5 -0.55
6 -0.62
7 0.12
8 0.34
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 17 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
6 6 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0026445500000001

> <PUBCHEM_MMFF94_ENERGY>
37.0962

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10638233 991 17240496822909170596
10680689 15 18334581252288887849
11315181 36 18334015003457847545
12091667 2 18187087243416252082
12107183 9 17758389673927880976
12236239 1 18040436598822716884
12616971 3 14548734036543656320
13167823 11 18408319999442414714
13288520 33 18410293622866753783
14251731 8 18410292493469631484
15042514 8 18265898154216782163
15196674 1 18410575127787292900
15778101 99 18341052896284354457
17834072 33 18335423499823568484
17834076 25 16008748013264204562
17844677 252 18411706503988460560
18927931 339 18410580604271359847
19433438 28 18342736338363749648
19489759 90 18410292501685091321
200 152 18131633391485838314
20645477 56 18337393738983074429
20645477 70 17060067986645114246
21267235 1 18334862757652330731
21709351 56 18408035217409282988
2297311 6 18413113874650529285
23402539 116 18413385445036971252
23536379 177 18409729552306579042
23557571 272 18343026566383745141
23559900 14 18339635754085871152
3004659 81 18334016086860257478
3545911 37 18409448072765862559
4073 2 17968662743737019642
4214541 1 18410573972372382081
42788 4 18410855465003364802
5104073 3 18340770441585141440
542803 24 16225765216255661766
54446538 1 18408885144092482220
559249 180 18410008802116002146
59755656 215 18336828602506340262
59755656 520 17167864166624853667
6327066 14 17899126115045444733
7495541 125 17488741310626231704
77779 3 18410575106185537572
9971528 1 17822290236477107396

> <PUBCHEM_SHAPE_MULTIPOLES>
324.15
15.56
1.86
0.59
20.4
0.68
0
-2.72
0.03
-2.23
0
-0.01
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.779

> <PUBCHEM_SHAPE_VOLUME>
188.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$