3086398
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -1.9764   -0.3535   -0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622    0.2507    1.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028    0.3402    0.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7901   -0.8176   -0.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5457   -0.4102    0.3482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0195   -1.7620   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703   -1.4948   -0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    1.3970   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062   -1.5263    1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    0.4259    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072    0.9568    1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    0.6865   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468    0.4976    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    1.8097   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438    0.8525    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -0.9334    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -1.5556   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -2.8144   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685   -2.4079   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -1.2570   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8893    1.1398   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    1.5303   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -2.1855    1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -0.8299    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955   -2.1488    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    1.5692    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    0.1323    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    1.5803    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827    1.2970   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    0.3581   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832    1.6930   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    2.5437   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    2.1817   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  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 15  1  1  0  0  0
  4  1  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 17  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 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3086398

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
6
4
5
2
7
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.14
12 -0.3
13 0.66
14 0.06
2 -0.57
30 0.15
31 0.15
4 0.28
5 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
002F183E00000008

>  <PUBCHEM_MMFF94_ENERGY>
61.6645

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18201729430925653062
11132069 177 18410282614707597884
11543360 7 14692276391777693200
11769659 78 11312056526258715460
12119455 92 18200294559998911898
12251169 10 17894628192746711968
12382932 28 18333168383809912048
12423570 1 13395865226885392654
12491281 212 17988932128166083089
12932764 1 18202845448075720286
13380535 21 18271537445632488382
13571099 52 18343008987193008374
13764800 53 18338244850417280584
13839132 238 18261116214468562343
15219456 202 18338520720482905206
15775835 57 17917996078806238559
16945 1 18260827137193944342
18186145 218 17704353268827268304
20281407 28 12973597833334668416
20653085 51 17060344045288099931
20715346 28 18336835182385155295
21028194 46 18413108346568585968
21061003 4 12179841684544555366
21524375 3 18338506461307494399
23402539 116 18261380205039865695
23419403 2 15581708473336201351
23493267 7 18041289802676525458
25 1 17917717872463222458
2748010 2 18191026699004981621
305870 269 18041835087202864931
369184 2 16370993148753655942
528886 8 18272649043313741078
63268167 104 18200594683570673537
6333449 129 18130216163894443430
7364860 26 17986671472425700238
81228 2 17696463358007131718

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.29
1.78
1.28
0.53
0.2
-0.27
-2.55
-0.98
-0.48
0.32
0.37
0.04
0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
556.389

>  <PUBCHEM_SHAPE_VOLUME>
164.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
