21159448
 OpenBabel05082101323D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.0973    0.2239    0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -0.9425    0.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    1.4182    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298    1.4758    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    0.8251   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    0.1025    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519    0.1487   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -0.0993    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194   -1.0007   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3022   -0.6980   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505   -0.1888    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -1.2648    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    2.4383    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657    0.8434    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344    2.1014   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    1.9127    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    0.9718   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -0.2643   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    0.7049    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -1.0295    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979   -1.6715    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -1.4784   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -0.2033    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   -0.0134   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8856   -1.6142   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154    0.6843   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615   -1.2633    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -2.1590    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21159448

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
11 -0.29
12 -0.3
17 0.15
18 0.15
2 -0.57
26 0.15
27 0.15
28 0.15
3 0.14
4 0.06
5 -0.29
6 0.66
7 -0.29
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0142DE1800000014

>  <PUBCHEM_MMFF94_ENERGY>
9.3018

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 8935001485913615702
10465860 250 18201999923618383289
114248 4 15647053780640223766
12251169 10 16558747931766185292
12815109 37 18341611533530869582
13690532 89 18334576849609766647
14115302 16 17895482526024022902
1420 369 18411985732660319694
14251731 8 18187079534229654117
14252887 29 17203622470803192654
14911166 2 13695588858048051076
14943859 89 9007054669394716148
177051 138 18410576167648945780
17834072 33 18335142024941816564
17834072 8 18114172026393499997
187816 3 14418134006651974836
200 152 18334011687711245181
20605781 2 8646773296095410459
20645477 56 8646762301237452626
20645477 70 17821731662831245730
20671657 53 18259989275290813332
20767249 142 18407761438892945850
20767249 213 10592041358437334515
21119208 17 16515402979848852391
21354914 88 18409167705753668222
21501925 9 18202567297377582764
22079108 93 13542454380342337686
23253445 4 17060333050272003632
23402539 116 18130782352648968517
23402655 69 12685087090144316960
23532345 12 18261117344045422492
23532345 42 17703518747917641468
293599 30 8646771101119260871
449060 50 13039191402628741205
449060 62 8718558202691389917
4990 188 14201394993192754401

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
10.77
1.36
0.77
0.13
0.21
0.08
-6.17
-0.53
0.03
-0.12
-0.26
0.09
-0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.133

>  <PUBCHEM_SHAPE_VOLUME>
146.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
