68061287
  -OEChem-04252412013D

 45 45  0     1  0  0  0  0  0999 V2000
   -0.3991    0.2488   -1.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668   -0.0825   -0.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    0.1620    0.6147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    1.6666   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    0.2720    0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8476    2.8817    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    1.8489   -1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961    1.7893    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    0.0977    1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -0.9387   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    0.2081   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.2632   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369   -3.3758   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -2.7469    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937    0.0998    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    0.0596    1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    0.0788   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -0.0015    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    0.0177   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -0.0225   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430    2.9232    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    3.8237    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089    2.8646    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947    0.9831   -2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899    2.7098   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    2.0607   -2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155    1.7602    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470    2.7455    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548    0.9999    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918    0.9626    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -0.0104    2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859   -0.7749    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -0.6962   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    0.1909    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -2.9880   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715   -4.0468    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629   -3.9547   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   -2.0396    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8313   -3.5847    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -3.1258    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.0751    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    0.1023   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776   -0.0328    1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662    0.0008   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1038   -0.0890   -1.3921 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 45  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 34  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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  2  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68061287

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.29
11 0.57
12 -0.28
13 0.14
14 0.14
15 0.12
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
3 -0.55
33 0.15
34 0.37
41 0.15
42 0.15
43 0.15
44 0.15
45 0.45
5 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 donor
1 9 hydrophobe
3 12 13 14 hydrophobe
4 4 6 7 8 hydrophobe
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
040E886700000001

> <PUBCHEM_MMFF94_ENERGY>
76.2433

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17917702475105842440
10680689 15 18408611366008045264
11265709 11 18194402419173334255
11315181 36 18186517739764834092
11796584 16 18271248202051852550
12173636 292 18268145353824607221
12236239 1 17676489432123509016
12346177 29 18410849971207625366
12500047 106 18340204103018502262
12553582 1 18191306185496840867
12788726 201 18263092178655898015
12916754 54 18271527623247679448
13004483 165 18124028194459125743
13583140 156 17917987270361272406
14289901 80 18408608076168604448
15099037 37 18271243923314483102
16752209 62 18262502797421197611
17539 30 18270390711588132487
18219364 16 16630528448963526190
200 152 17168136879915570662
20645477 56 18410858720124767353
20645477 70 16343145706493999668
20871999 31 18411135861400043254
21065201 7 18342453747196721450
22224240 67 18272100345190982361
2306618 200 18201445782916894163
23402539 116 18410853261163045749
23419403 2 17414975127675519545
23493267 7 18272931579416230616
23557571 272 18201723967759011404
23559900 14 18269545199303326128
23598288 3 18042424541594414717
23728640 28 18260556623364371363
3027735 51 18341043090753081767
312423 11 17969514868847070380
4921388 177 18341895194735676295
5924683 9 18411415146091528790
59755656 520 18200879453109254905
602551 16 18411135870623279426
6049 1 17916863637938667072
7615 1 17894910771640761628
81228 2 18337109094104013907
9862522 239 17605264091358166461

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
9.18
2.84
1.42
13.26
1.57
-0.05
-0.15
0.66
-5.48
0.22
0.14
-0.22
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
803.504

> <PUBCHEM_SHAPE_VOLUME>
231

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$