876160
  -OEChem-09042104313D

 29 29  0     0  0  0  0  0  0999 V2000
    1.3334   -1.9616   -0.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    0.3505    0.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086    1.2984   -1.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -0.0327   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -0.9435   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669    0.2167    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -1.0682   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705    1.1275    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    1.2522    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692   -0.1626   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679    0.5496    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    0.9292   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -2.9637    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6143    0.3754   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    1.0328    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -1.9778   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    1.9670    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    2.1601    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -0.9133   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639    1.2915    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -3.4700    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -2.5249    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -3.7005    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700    0.0833    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0277    1.3187   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7738   -0.3904   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    1.6650    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601    1.4871   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    0.0350    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
876160

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
12
14
5
29
17
22
30
19
24
26
20
15
4
21
10
27
11
23
13
8
16
18
25
6
2
9
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.18
11 -0.29
12 0.66
13 0.28
14 0.14
15 0.06
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.23
20 0.15
3 -0.57
4 0.03
5 0.08
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000D5E8000000001

> <PUBCHEM_MMFF94_ENERGY>
50.8977

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18272649013686806863
11031198 65 18411138043491316983
11471102 20 18341610404260458325
12592029 89 18260265231392485914
12616999 72 18409449185146626451
12644460 14 18336830792675670539
13380535 21 18411983580987244895
13380535 76 18335422386889248035
14576447 43 17987779935171211047
14911166 2 18060420248206095601
14943859 89 18272372017917802848
15775835 57 18272087222989349284
16945 1 18342729745699564025
19784866 9 18410570678063634794
20645476 183 18044101378563079190
20645477 70 18341328873871594991
21054139 6 18269543009318612775
21501502 16 18127414445417114689
23402539 116 18130782417136995828
23402655 69 18130218273594116285
23552423 10 18267023851584331098
3060560 45 18408326605223247276
3071541 37 18409731742070201214
366044 4 18411417353936366338
4072396 5 18339627980432000608
42630746 31 18412824660026960046
4340502 62 17894917330314493603
449060 62 18342739598407197531
4990 188 17275390923437639133
537710 114 18343301461718296153
58051976 378 18410293614366594069
633830 44 18058723731702705461
7364860 26 18271244902889039710
81539 233 18261109668780342382
8272917 22 18335702698219822219

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
8.16
2.02
0.86
7.46
1.85
-0.07
-3.28
-0.75
-1.86
0.2
-0.32
-0.12
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
596.386

> <PUBCHEM_SHAPE_VOLUME>
167.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$