5311282
 OpenBabel05082101313D

 53 58  0  0  1  0  0  0  0  0999 V2000
    4.4753   -1.4096   -1.3554 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    1.4540    2.3520 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9316    1.4043    1.8154 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1481   -1.4510   -1.8808 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8806   -0.0463   -0.2991 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388   -0.2943   -2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1638    0.1468    1.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    0.5868   -3.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156    4.8051    0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6112   -4.5378    1.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568    0.2112    1.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -0.0989   -0.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675   -0.1079   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944   -0.0719   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582    1.2025   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -1.2959   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758   -0.2373   -1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -0.3954   -2.7227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7423    1.2481    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407   -1.0943    0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456    0.0901    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092   -0.2532   -1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154    2.4003   -1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145   -2.6179   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -0.0902   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    0.0810    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622    2.4558    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3587   -2.1806    1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    3.6043   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -3.7017    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105    3.6321    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -3.4828    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    0.0471    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    0.0223    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152   -0.7169   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150    0.7395    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829    0.7163    1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831   -0.7403   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5670   -0.0235   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095   -1.3937   -3.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    0.2198    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566   -0.3893   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525    2.4105   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536   -2.8190   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021    0.2113    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231    2.4772    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1185   -2.0023    2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499    4.5132   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -4.7139   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    0.2191   -4.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -0.2049   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497    5.5157    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2570   -4.2015    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 18  1  0  0  0  0
  8 50  1  0  0  0  0
  9 31  1  0  0  0  0
  9 52  1  0  0  0  0
 10 32  1  0  0  0  0
 10 53  1  0  0  0  0
 11 33  2  0  0  0  0
 12 25  1  0  0  0  0
 12 33  1  0  0  0  0
 12 51  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 21  1  0  0  0  0
 15 19  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 40  1  6  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 26  2  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 22 42  1  0  0  0  0
 23 29  2  0  0  0  0
 23 43  1  0  0  0  0
 24 30  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  2  0  0  0  0
 27 46  1  0  0  0  0
 28 32  2  0  0  0  0
 28 47  1  0  0  0  0
 29 31  1  0  0  0  0
 29 48  1  0  0  0  0
 30 32  1  0  0  0  0
 30 49  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  2  0  0  0  0
 37 39  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5311282

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.19
10 -0.53
11 -0.57
12 -0.55
13 0.71
14 -0.14
15 -0.14
16 -0.14
17 -0.14
18 0.7
19 0.08
2 -0.19
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.12
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.19
30 -0.15
31 0.08
32 0.08
33 0.54
34 0.09
35 0.19
36 0.19
37 0.19
38 0.19
39 0.19
4 -0.19
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.19
50 0.4
51 0.37
52 0.45
53 0.45
6 -0.56
7 -0.17
8 -0.68
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 donor
1 11 acceptor
1 12 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 donor
5 6 13 14 17 18 rings
6 14 17 21 22 25 26 rings
6 15 19 23 27 29 31 rings
6 16 20 24 28 30 32 rings
6 34 35 36 37 38 39 rings
6 7 13 15 16 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
39

>  <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>
10

>  <PUBCHEM_CONFORMER_ID>
00510B3200000004

>  <PUBCHEM_MMFF94_ENERGY>
110.5703

>  <PUBCHEM_FEATURE_SELFOVERLAP>
71.225

>  <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 17900256404149737677
10319926 262 18411990164760289525
10554248 39 15339122330121824148
11007060 377 17489010660731470047
11103572 155 18263647277900290930
12082328 90 18409446990887908190
13583140 156 18059852874610374251
13782708 43 17822565101614992370
13911987 19 14562803400323399931
14068700 675 17750516359631424171
14294032 229 17531245041986290686
14856354 85 18334577962191159887
14904525 67 18410847794425208036
15183329 4 15769773559599079984
15230672 131 18192999223129988406
15326921 28 17898842453650753381
15484559 13 14393991793628460833
16114785 44 18339358562330459277
17686467 74 17604712325911040044
17780758 139 18260265274547945243
19377110 9 16298385721888003220
19841028 212 17243869166874838075
20105231 36 17274277127482282598
21033648 29 17845636097749167848
21130935 74 18260823792491094450
21315759 148 18411982485839136738
21756936 100 18340763750548560381
21814621 53 18272373040758498410
23522609 53 17459777889792573060
23523788 1 17985291757237866879
23559900 14 15984803957747880810
3418910 222 18189902096522199580
394071 54 15769510733555304326
397830 11 18272090556316637186
4073 2 18412263926550995974
4144715 1 18412550915764607168
4169191 19 15266477678510211210
4938544 92 18408322164480361237
57527293 21 17628368370306968383
6009941 240 18341896251471801864
6086070 43 15984805039604944120
6691757 9 18261397724828378305
9896288 288 18408610253949788643

>  <PUBCHEM_SHAPE_MULTIPOLES>
726.04
21.63
4.01
2.18
48.99
0.32
-1.26
0.96
7.21
-13.46
1.62
0.25
-0.06
3.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1664.484

>  <PUBCHEM_SHAPE_VOLUME>
375.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
