6442642
 OpenBabel05082101313D

 25 24  0  0  0  0  0  0  0  0999 V2000
    4.7776   -0.2539    1.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8520   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403    1.2546   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333    0.2312    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    1.1700    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165   -1.7608    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    1.1931   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    0.2525   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387    0.2071   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925   -0.7363   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   -0.7054   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693   -1.4620   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224   -0.4103   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375    0.4939   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.2212   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693    0.2649    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    1.9258    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -1.2000    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033   -2.2493    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737   -2.5429   -0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    1.9757    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -0.5227   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616    0.9761    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284   -1.5016   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -1.1524   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6442642

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.14
11 0.5
16 0.15
17 0.15
2 0.14
21 0.15
22 0.15
23 0.15
24 0.15
25 0.06
3 0.28
4 -0.29
5 -0.29
7 -0.29
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00624E920000000D

>  <PUBCHEM_MMFF94_ENERGY>
9.1796

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 10231761101834982503
10726558 24 8286203855066135681
11046707 91 18408604760142615485
11159736 12 17749660797413140386
11987891 27 17240483572671044624
13237642 15 17989200460796062626
14123255 352 10519712163563293011
14123260 362 9799691527910895151
1420 369 18410299133384043759
14251752 14 17313093134752771607
14252887 29 17417821616855427974
15501527 16 9007055777211480967
177051 138 18411141341767776509
17834072 32 9439407921582517183
17834072 8 18187356633183134653
18186145 218 13623538973397603789
200 152 16877942724150997452
20112054 13 12247689274772637763
20374829 77 18259981596210670823
20621476 66 9799694822288376962
20621476 91 18267281283745679834
20645477 70 14490477435522701416
20671657 53 17749113322158327789
20711983 171 8790887354426075513
20724930 69 9583522018430101247
20828058 44 18272373040093658496
21119208 17 14057002728028475659
22485316 2 18335983069131383988
22926399 65 8430317922302921759
22959321 4 18339927116214382029
23402539 116 16732984184902794468
23402655 69 11458415843162553503
23403322 49 18259703411052496771
23500284 214 11455892468609320261
3086196 2 18272938211088711841
32948 21 8502376650702598842
4028521 119 10737278061263939047
449060 50 15841551873056308836
49783359 22 18335697200988822114
57265010 4 17846225414896936569
59345605 10 18411697711989685714

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
10.45
1.49
0.86
4.01
0.14
-0.07
5.88
-1.94
-1.63
0.06
0.19
-0.05
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
411.466

>  <PUBCHEM_SHAPE_VOLUME>
136.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
