13382081
  -OEChem-12282221403D

 28 28  0     0  0  0  0  0  0999 V2000
   -1.5788   -0.5343   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    1.6683   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    1.3305    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488   -0.1315    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115    0.7004   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010   -1.3987   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.6876    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531    0.4764   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -0.0081   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    0.9049   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -1.3752   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    0.4436   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -1.8366   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -0.9273    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    1.7287   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    0.2362   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2894    0.7821   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787   -2.0211    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -2.0117   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8718   -1.1707   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    1.7109    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933    0.7810    1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    0.2056    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910    1.9758   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -2.1144   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963   -2.9038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730   -1.2997    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    0.8379    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13382081

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.53
4 0.28
8 0.63
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
4 4 5 6 7 hydrophobe
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00CC31C100000001

> <PUBCHEM_MMFF94_ENERGY>
44.1561

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260267460301066668
10608611 8 18334288730308424604
10980938 120 18410855464871606446
11132069 177 18409722980626846928
11471102 20 18410851049428883516
11806522 49 18267302208799958647
12032990 46 18410296908232034998
12346645 44 18201725063123248152
12932764 1 17822574902192245987
13296908 3 18187364298745111903
13380535 76 18336265738605109122
14144814 61 18343021068841040635
14251717 144 18411134757693811390
14325111 11 18410573980988352644
14445660 50 18201167572205070521
14576447 43 18128521859716397175
15219456 202 18260544494017855749
15375358 24 18040991834835493933
15442244 35 17980764844220745698
15775835 57 18201442492961382376
16945 1 18410856521238369446
17844478 74 17968104092433801453
18186145 218 18409736127405838286
19050596 39 18343303630497198906
19422 9 18131073709897170479
200 152 18201993370315798271
20201158 50 18334294257989233275
20279233 1 17749108885346139435
20281475 54 18343584005893989035
20645477 56 17895188853873175869
20645477 70 18338791208944153695
21501502 16 18268994189390597160
21501925 9 18264757788833147978
21730867 7 18407758131846846406
221490 88 18409174277228237042
22485316 2 18409728465437324791
23402539 116 17458334256388385060
23402655 69 18412540985715536861
23557571 272 17167856444220602557
23559900 14 18264758875328095906
25610 137 18411420622042676465
2748010 2 18192144906720459484
2871803 45 18261385676707102207
3248919 1 17845931832022419623
3312278 4 18411982464221433713
4990 188 17845670204601059772
5104073 3 18411138021773933754
57096353 35 18343020029448483796
57812782 119 16877661274896526732
581208 293 18410289220657118154
7364860 26 18271527494852529486
77492 1 17703788089585217283

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
7.41
1.64
0.84
0.39
0.3
0
0.05
0
-0.54
0
0.78
-0.15
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
562.069

> <PUBCHEM_SHAPE_VOLUME>
154.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$