69713782
  -OEChem-04192403503D

 34 35  0     0  0  0  0  0  0999 V2000
    2.1571    3.0648    0.2885 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    2.7844   -0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    0.8338    0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758    0.4522   -0.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368   -0.1684    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312   -0.3737    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    0.3025   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -0.7260   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428    0.9455   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -0.8999    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944   -0.5945    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430    1.7375   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527    0.7456    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -2.0147   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747    1.8180    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885   -1.7448    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046   -3.1483   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -3.0140    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439    0.5671    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -1.1013    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186   -1.1104   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764   -0.3653   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    1.2736   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253    0.8416   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340    1.2525   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721    1.7525    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8686   -1.0637    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -1.8545    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808   -0.1951    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -2.1890   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -1.6718    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798   -4.1361   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692   -3.8953    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    1.7766    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  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 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69713782

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.15
11 0.03
12 0.62
13 0.05
14 -0.15
15 0.16
16 -0.15
17 -0.15
18 -0.15
2 -0.57
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
4 -0.48
7 0.3
8 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
3 6 9 10 hydrophobe
6 4 8 11 12 13 15 rings
6 8 11 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0427BF7600000001

> <PUBCHEM_MMFF94_ENERGY>
43.0343

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.395

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17907576930512878886
10493431 412 18124310764504751832
10967382 1 18411414003709089518
10980938 120 18411419531316103711
11067466 332 18261685813036697750
11471102 20 18411411787489932757
11471102 22 18336272305340696185
116883 192 18050847711154307477
12390115 104 17620770808650745120
12553582 1 18268705013485264727
13140716 1 18194671803742857760
14178342 30 17402876212981860448
14251717 144 18411694405123350271
14790565 3 18337962302116535988
15442244 35 18125161529012269481
15502708 68 18339922713983316071
16945 1 18339345444893864084
193761 8 17979348660533510428
19591789 44 18265898145309661054
20645477 70 18336817624865018975
20739085 24 18337686221254011592
21041028 32 18197776600840353912
21197605 99 17976834404260163811
221490 88 18264774263784434687
22182313 1 18195510524998579572
2334 1 17761762263059403588
23419403 2 17897421931497007238
23559900 14 18263359201014663293
2748010 2 18123732176807163596
3060560 45 18343304773106472150
3091708 16 9327797612589760626
31174 14 18409448059675518271
33824 294 18410291423748734587
5104073 3 18337394847147518947
58807428 26 18195787765190167378
6443956 14 18265617580776281349
7364860 26 18412544280008284647
81228 2 17044562454273319822
8272917 22 18341616997251470693
8809292 202 17114380343220900966
9709674 26 18335420137128010623

> <PUBCHEM_SHAPE_MULTIPOLES>
346.44
7.07
3.43
0.81
9.9
0.1
0.07
0.65
1.79
-3.05
-0.13
0.48
0.1
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
731.694

> <PUBCHEM_SHAPE_VOLUME>
195.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$