69756291
  -OEChem-05042407473D

 33 33  0     0  0  0  0  0  0999 V2000
    3.7686    0.3784   -0.2086 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482   -0.7840   -0.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376   -0.4060   -0.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    0.6336    1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161    1.6000   -1.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745    0.2839   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329   -0.1786    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382    0.3675    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267    1.6936   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847   -0.6501   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -0.3406    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -1.5679    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    0.7375    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -1.7170   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534    0.5886    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -0.6388   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197    0.5156    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.1376    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6021   -0.6157    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424    1.0520    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8953    0.7247   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930    2.3850    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    1.6887   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286    2.1121   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157   -1.6835   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007   -0.3518   -2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929   -0.6349   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612   -2.4170    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536    1.6974    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -2.6754   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944    1.4526    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673    0.1083   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    1.3525    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69756291

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
4
3
9
7
10
6
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.51
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
2 -0.35
28 0.15
29 0.15
3 -0.77
30 0.15
31 0.15
32 0.5
33 0.5
4 -0.77
5 -0.7
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 1 3 4 5 anion
4 6 8 9 10 hydrophobe
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0428658300000001

> <PUBCHEM_MMFF94_ENERGY>
9.4331

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.482

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18131066034753527019
11543360 7 15195283157385418520
12119455 92 17894342280821027078
12251169 10 11458431236641678105
12403259 415 18341608213600784544
12670546 177 18131069367843288965
12670546 56 16153416251378072697
13583140 156 16732986456914081377
14123238 8 16805325496090581059
14911166 2 18202004330259908722
14943859 89 17167860876637297097
14993402 34 17203326706470300855
15209294 21 13912314673209875695
15239154 128 15936406749584523020
15775835 57 18272087184904381903
17349148 13 18412820270517343858
17834072 8 18411429397404628630
1813 80 10015587250084607531
18186145 218 17846771914687783585
187816 3 17917997169664712923
200 152 16056882420662738498
20281407 28 11671779373272961431
20432913 95 10952052255648837909
20645477 56 17530970172479227667
20645477 70 18270404871541906414
20871999 31 17632003222403761791
22094290 60 13758361050741036891
23402539 116 18060136522740108660
23402655 69 18272084942968486901
23557571 272 18334867069482978573
23559900 14 17989205975940219986
25 1 18411135810224536507
2748010 2 17841148067161727050
351380 180 17967531268028910805
4990 188 16988848276048749172
633830 44 18187085035507890103
69090 78 17703788132835778614
83771 10 11167942454726546335

> <PUBCHEM_SHAPE_MULTIPOLES>
309.64
9.88
1.48
1.07
2.46
0.06
0.04
-2.48
1.57
0
0.24
-0.13
-0.11
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.928

> <PUBCHEM_SHAPE_VOLUME>
186.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$