70253270
  -OEChem-04192423473D

 33 33  0     0  0  0  0  0  0999 V2000
    0.2998   -1.5879    0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460   -0.1479   -0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    0.0692    1.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -0.3072   -1.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824   -0.1565    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    1.1557    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742   -0.6122   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    2.0124    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    0.2444   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -1.0609    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    1.5567   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424   -0.6869    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311    1.0927   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -2.1504    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956   -1.9884    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -1.0672    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -0.7304   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9593    1.5960   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0316    2.7689    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    1.5378    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0652   -1.6317   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    3.0334    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9985   -0.1102   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -2.1158    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287    2.2234   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236    0.3326   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050    1.8087   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9534    0.9280   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   -3.0650    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754   -2.7400    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8438    0.9653   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9556    3.0792    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787    3.4358    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  3  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70253270

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
29
36
11
18
5
41
39
34
6
4
25
24
44
46
7
9
27
16
17
12
42
45
40
37
23
15
14
38
31
33
22
21
10
35
8
13
32
26
30
3
28
43
1
19
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.23
10 -0.18
11 -0.15
12 -0.07
13 0.42
14 -0.14
15 -0.14
16 0.71
17 0.71
18 -0.29
19 -0.3
2 -0.43
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 0.03
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 19 hydrophobe
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
042FFAD600000002

> <PUBCHEM_MMFF94_ENERGY>
54.4486

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 18202287983650065574
10753850 27 10519692398556216005
11595378 159 15936672797281507644
117890 112 18408602569783121572
12390115 104 18335426755535632819
12555020 224 13326563065169341493
12596602 18 12468635019503608020
12788726 201 17631452272177502665
12892183 10 14418401144880288211
13167372 99 18410854335258375432
14211702 104 8790596044222839569
14508225 48 13254789132220513683
15183329 4 17989207019042662697
15188451 53 10159697971373051064
15778101 99 18408325492768798787
17857418 61 9583515425755814429
17959699 21 18412543219135395552
18222031 100 13686296881303435482
200 152 17418098749641567442
20028762 73 8790880783269349504
20281389 69 18040431071031079877
20526848 3 18339082588780138777
20621476 66 18408327683049301397
20645477 56 18113898256203470375
20645477 70 18129955563430099582
21033648 29 18340198713188026120
21637258 2 11312054327108761758
21774942 28 17916867916085179880
22224240 67 17603590695533648537
22289505 5 18273497897199271464
23198884 109 18272930518902225775
23402539 116 16056614170138434242
23402655 69 18343299279948691286
23559900 14 18341325605327987074
270888 7 18337669720591046965
2838139 119 18341607084361748941
2916195 48 18334575733456294435
293599 30 18409448043012308369
29717793 49 17346888836572233918
3014063 24 8502361227396404897
312425 54 11386362604664647429
5104073 3 17822005415251401114
5283173 99 18412824702707406497
5385378 56 17967811596756002882
5718773 13 10663835048632402964
5924683 9 9079121068279176663
76465 3 9367337150821866747
7970288 3 9511160951158195929

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
17.02
2.47
0.95
0.74
0.74
-0.1
13.24
-2.04
-2.68
0.52
-0.42
-0.03
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.592

> <PUBCHEM_SHAPE_VOLUME>
208.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$