2724
 OpenBabel05082101303D

 28 28  0  0  1  0  0  0  0  0999 V2000
    4.9390    1.9277    0.5648 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -1.6256   -0.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -2.6462    1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    0.7745    0.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925    0.8525   -1.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4174    2.1551    0.0245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -1.2424    0.7688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8654   -1.0539   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113   -0.6228    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -0.7970   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    0.2547    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245   -1.0149   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758    1.0989    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941   -0.1709   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.8861    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045    1.2243   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -0.8595    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -0.0120   -0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -1.6164   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -0.7595    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -1.1303    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -3.0212    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703    0.5287    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -1.8368   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237    1.9264    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576   -0.3487   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720    2.4302    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0661    2.5958   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  1  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2724

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 0.78
2 -0.36
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.37
28 0.37
3 -0.68
4 -0.43
5 -0.57
6 -0.8
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 donor
6 10 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00000AA400000042

>  <PUBCHEM_MMFF94_ENERGY>
54.733

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341336677320308290
11543360 7 12247406739197442272
12077114 3 18338795718854544906
122479 349 18410293614023540213
12363563 72 11167927074802158781
12403259 415 18339374001793811467
124424 183 18343025463036014318
12500047 106 18333736818595131082
12654215 9 18202570570891397774
14123255 352 18340482378651188096
14178342 30 17749955582472766074
14251710 61 8646774399960164232
14251758 9 18341040870871154984
14957384 54 17386272264146132421
15375358 24 18413387648671906416
17834072 32 18409450301469488401
18186145 218 18060153045616615310
19782 4 18335414647505724253
20281475 54 8646484150085576071
20645477 56 18335427893153054291
20645477 70 17560816424342506702
22943178 12 18341628048123799542
22959321 8 17846494837752237857
231179 274 18343023324331873640
23402655 69 17561082475395422048
23500284 214 18335421261808003501
23557571 272 18264508302123894566
23559900 14 18412549778436906930
25 1 18341333271390318871
27216 239 18337953527149138281
4028521 119 18342457019587241377
59027123 10 17560517296512119613
633830 44 18270115691593735741

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.68
8.99
2.2
1.13
1.18
0.05
0.11
-6.56
0.31
-0.99
-0.25
-0.43
0.16
1.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
609.839

>  <PUBCHEM_SHAPE_VOLUME>
177.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
