5273469
 OpenBabel05082101313D

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.9495    0.2097   -1.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    0.0024    1.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -0.3136   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -0.6903   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -1.2955   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    1.0140   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724   -0.2131    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -0.9453    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213    1.3644    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304    0.3846    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -0.4179    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025    1.0305   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1233   -1.2604    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    0.5629    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371    0.2252    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1835    1.2269   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5042   -1.0641    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0344    0.1796    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638   -0.5999   -2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -1.7152   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9731   -2.3340   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416    1.8066   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9378   -1.7080    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    2.4009    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956    0.6576    1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -1.4523    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797    1.8682   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7285   -2.2364    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    1.6178    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5971    2.1937   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670   -1.8794    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1097    0.3321    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5273469

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 -0.15
11 -0.18
12 -0.15
13 -0.15
14 -0.14
15 0.71
16 -0.15
17 -0.15
18 -0.15
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
4 0.42
5 -0.15
6 -0.15
7 0.03
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 3 5 6 8 9 10 rings
6 7 12 13 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
0050777D00000033

>  <PUBCHEM_MMFF94_ENERGY>
63.3084

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 14764344938093164671
11287383 113 18412826906062442049
12107183 9 17615121088351707673
12236239 1 17313105254659948149
12403259 415 10881400967390731679
12516196 113 16415478259816377057
12616971 3 17703782635267012652
12730499 353 10087638226131820004
13073987 5 18272375222517235499
13167823 11 18261109681702278067
13533116 47 18336826390840873458
13862211 1 15502370132157330576
14123238 8 15339120134849638475
14251764 18 17385722509128380840
14848160 23 18410573980993789827
15348495 7 18337673121640390139
15375358 24 18131075930601017119
15475509 35 17532353307269139354
15788980 27 18040438793371618075
16079462 125 18200865215171635273
17349148 13 15936412221256956268
17834072 33 17775000219553533797
17834076 25 14908181949568502407
17844677 252 18408891732693808977
18222031 100 15647051573274921390
19489759 90 18113336406067352561
20645477 70 17989212499447287006
21315763 129 18410291410806115693
21641784 216 17059794272474516760
220451 1 18333740108418559155
23402539 116 18259700103790288693
23536379 177 18335138678713874017
23557571 272 18261111824864676325
23559900 14 18410858759174754570
239999 70 18201727228256614838
26918003 58 18342739615344460627
2916195 48 18412258463004364649
300161 21 14476963359401032061
3004659 81 18186525393269942094
4072396 5 17418088794039055654
4073 2 17968100871219139418
4214541 1 18334576828630925813
42788 4 18410011039783160505
4340502 62 18344145891012188102
465052 167 18342741785126235406
5104073 3 18130231441093154995
522135 26 11386364851122212772
5283173 99 18339923701990065265
5374978 207 18201719548643676888
542803 24 17167866365468396725
67856867 119 18042974348542358981
7495541 125 18201437025209792417
9971528 1 17168147853572752316

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
15.65
1.3
0.98
6.69
0.01
0.15
-0.22
-2.57
-0.04
-0.03
-0.7
-0.08
0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
766.176

>  <PUBCHEM_SHAPE_VOLUME>
197.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
