5870
 OpenBabel05082101303D

 42 45  0  0  1  0  0  0  0  0999 V2000
   -4.9401   -1.1744   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8571   -0.1348    0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998    0.6758   -0.3013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6433   -0.5947    0.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5246    0.7795    0.0820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2261   -0.4418   -0.5345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9753   -1.8030   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678    1.7930    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -1.7829   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    2.0683   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -0.3164   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372    1.1746   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263   -0.7077    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -0.3650   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584    2.1624    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432    0.8780   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.5076   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314    0.9386    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195   -1.4320   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147   -0.2099    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379    0.6094   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260    0.7606    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -0.3677   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -1.8168   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -2.7366    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045    2.7041   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    2.0584    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -2.0095    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.6075   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271    2.9514   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360    2.0872   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322    1.3836   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042    1.5115    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -0.7587    2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    0.1296    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -1.6164    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278    2.4451    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    2.9638   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -2.4807   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1964    1.8973    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218   -2.3341   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    0.7897    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  1  0  0  0  0
  2 42  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  1  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  6  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5870

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
11 0.45
12 0.06
14 -0.14
15 0.14
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
39 0.15
4 0.06
40 0.15
41 0.15
42 0.45
6 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
5 3 4 8 11 12 rings
6 14 16 17 18 19 20 rings
6 3 4 5 6 7 9 rings
6 5 6 10 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
18

>  <PUBCHEM_CONFORMER_ID>
000016EE00000001

>  <PUBCHEM_MMFF94_ENERGY>
61.0299

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.545

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18338223965131089192
10366900 7 17894911836470871746
10967382 1 18411419513977868614
11132069 177 18342457036940969510
11315181 36 18408040710778072568
12011746 2 18410290294008630317
12107183 9 17689996739329065258
12236239 1 17418093217343596183
12251169 10 18341895216368748814
12403259 226 18340481279171234745
12403260 363 18341047501757561637
124424 183 18187085065693785585
12507557 5 18272651255285254217
128620 24 12103847864612095762
13140716 1 18196378236634800467
13675066 3 18333735740420709082
13862211 1 18410288116629288854
14115302 16 17313114067658656374
14790565 3 17760933235872838852
15099037 51 18408882923720737541
15196674 1 18411418384343453924
15375358 24 18412544284440304598
15442244 35 18411982455267528236
15536298 74 18343019995115008348
16945 1 18266748058928357437
17349148 13 17918274263943573687
17492 89 18193838377749879411
17802600 8 18411979186997914957
17804303 29 18411703196494273645
1813 80 17385724682213093092
19141452 34 18343301487366819711
200 152 18060697290955560605
20028762 73 18130504257828312535
20510252 161 18200877266454027793
20645477 70 18341894052601774190
21029758 11 18342453729673999593
21033648 29 17774706602472286504
21267235 1 18411426115617175454
21279426 13 18120933906312503461
21421861 104 17824536371286834754
221490 88 18263650730277627426
22854114 59 17989486325081643434
23402539 116 18342167856381395533
23559900 14 18341887519713943232
26918003 58 17894348886907833970
2748010 2 18339088072756615109
3004659 81 18187649051610375846
335352 9 18411136892165983365
34934 24 18410286987242690078
350125 39 18411703192879872657
351380 180 18410291415290441383
3545911 37 18272652359234345334
4214541 1 18411136922394271293
4921388 177 15936704747427002913
5104073 3 18411981338565443594
69090 78 18343017804808619327
7364860 26 18268992162414310440
8809292 202 18260270771457036475
9709674 26 18411425020268802135

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
9.65
2.12
0.85
4.06
0.38
0.29
-1.09
0.62
-0.26
-0.16
-0.44
-0.13
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
876.644

>  <PUBCHEM_SHAPE_VOLUME>
216.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
