54676884
 OpenBabel05082101323D

 58 63  0  0  1  0  0  0  0  0999 V2000
    3.3286   -2.4911    0.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259    1.1754   -1.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968   -2.1388    1.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    1.3622   -1.9062 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0180    0.3401   -0.1498 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6588    0.4313   -1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680    2.7797   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    1.6970    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    2.8343   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    0.7769   -1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -0.4227   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    1.8202    1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    4.0700    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -0.0129   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508    1.4358   -1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423   -0.4176   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -1.7342    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221    3.0502    2.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    4.1770    1.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -0.8370   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    0.8999   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -0.9536   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -0.2949   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774   -2.0568    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9763   -0.4632   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4887   -0.8502    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -2.9013    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797   -1.2977   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9248   -2.5154    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9616   -0.4972    1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2148   -1.7384   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1606   -1.0325    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4139   -2.2737   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8867   -1.9208    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    1.4140   -2.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589   -0.1591    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    0.8384   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -0.5673   -2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527    3.4270   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529    3.2088   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108    0.9544    2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    4.9575    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713    2.3625   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -1.0809   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547    3.1257    3.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094    5.1362    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796    1.4253   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -1.9030    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1565    0.4812   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308    1.0149   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416   -3.8489    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0618   -0.9934   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7837   -3.1599    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4079    0.1939    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8606   -2.0242   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5289   -0.7578    2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9794   -2.9653   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8203   -2.3376    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 14  1  0  0  0  0
  2 50  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 35  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 36  1  1  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  9  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 41  1  0  0  0  0
 13 19  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 43  1  0  0  0  0
 16 22  2  0  0  0  0
 16 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  1  0  0  0  0
 30 54  1  0  0  0  0
 31 33  2  0  0  0  0
 31 55  1  0  0  0  0
 32 34  2  0  0  0  0
 32 56  1  0  0  0  0
 33 34  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
54676884

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
25
2
26
8
5
14
6
23
24
12
17
4
16
20
11
22
7
21
13
19
10
3
18
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.23
10 -0.14
11 -0.12
12 -0.15
13 -0.15
14 0.05
15 -0.15
16 -0.15
17 0.71
18 -0.15
19 -0.15
2 -0.53
20 0.03
21 -0.15
22 -0.15
24 0.08
25 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
4 0.14
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 0.28
50 0.45
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
7 0.14
8 -0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 donor
1 3 acceptor
6 1 11 14 17 20 24 rings
6 10 15 16 21 22 23 rings
6 20 24 25 27 28 29 rings
6 26 30 31 32 33 34 rings
6 4 5 6 7 8 9 rings
6 8 9 12 13 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
03424D9400000019

>  <PUBCHEM_MMFF94_ENERGY>
130.2677

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.646

>  <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18410862053599631286
10764073 3 12607410957856716768
10794284 68 17773339879961449464
11399939 17 17843396547351230767
11456790 92 18200611250177530411
11578080 2 17773017882363582506
11672396 43 18117554030162862914
117089 54 17532390819102578315
12107698 1 17988648514796903561
12166972 35 18260834803752921869
12516196 113 18342454833491118170
12788726 201 17911785887241539368
12988421 55 16909148165787181465
13533116 47 18339080527437981601
13540713 4 18263059129336788789
13560911 23 17489035946316816915
13631057 29 18188769440678415406
13673619 4 18334576845620800317
13690498 29 18040427768617909343
13782708 43 18333726918890601735
14068700 675 18059860566922948635
14251764 30 18409445873362941911
14849402 71 18128822022000970993
14950920 106 18131073788245571787
14955137 171 18273217507936690022
15324884 4 17973968930206390877
15448158 6 18260544528600036655
15721738 202 18113340795402531884
15803439 3 13118294641682124144
16992787 43 18270402819196417888
17980427 23 12463274921756152065
18681886 176 17095524032410521407
19246450 95 17916874496301553131
19301679 30 17986681372278000814
20721686 146 11167941368385112594
21049683 271 18335986445350550148
21267235 1 18186806867677356543
21927370 108 18059579032223026696
21987483 16 17769371966584184343
23522609 53 18120970336853719581
23559900 14 17823420569058691885
25269216 80 15285360622786949279
3552219 110 18060146431884347328
4093350 32 16917072209133937320
4112364 45 15051443976872027403
437795 51 18339919415907648000
437815 12 18409730651591535275
439807 62 17967816024872423007
46194498 28 16805602628876526991
5219985 9 18412830174764571802
54039377 194 18336268951388775134
57527295 17 16299507155398149148
57527585 21 15867205575598039870
57816373 69 18273213132024853551
58083652 198 17988627597905706320
58260988 587 18122347045322664920
5912855 24 18052822438374932786
6086070 43 18272073982481304461
6703917 75 17115787172517682776
86090 222 17895184563232307803
9962374 69 18130217277109333375

>  <PUBCHEM_SHAPE_MULTIPOLES>
682.1
18.52
4.21
1.8
17.09
3.71
-0.33
-22.89
-2.91
-3.36
-2.05
0.83
1.34
1.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1537.237

>  <PUBCHEM_SHAPE_VOLUME>
354.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
