57064952
  -OEChem-05092403343D

 42 42  0     0  0  0  0  0  0999 V2000
   -5.3121   -1.4473    0.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986   -1.2580   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -1.2246   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    0.1643    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275   -0.2249   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    1.2592    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    1.1776   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.2624    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -2.0487   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -2.0221    1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496    0.4862   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    2.6794    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    0.6671   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    2.0816   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   -0.3297   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -0.2225   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1128   -0.9552   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624   -2.2208   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127   -0.2424   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -0.4983    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    1.5813   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    1.8195    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    1.0652    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529   -0.6391    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111   -3.0331   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -1.5386   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109   -2.2425   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -2.9982    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -2.2115    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -1.4675    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720   -0.3468   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962    1.3610   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    3.2810   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    2.7814    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    3.1199    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    2.3899    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    2.7626   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110    2.2396   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651   -1.3269   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4419   -0.0669   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1090    0.5718    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2673   -1.3645    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  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  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  3  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57064952

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.14
12 0.14
13 -0.28
14 0.14
15 -0.29
16 0.42
2 0.14
39 0.15
4 -0.28
42 0.4
6 -0.28
7 0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 14 hydrophobe
3 2 9 10 hydrophobe
6 2 3 4 5 6 7 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0366BDF800000003

> <PUBCHEM_MMFF94_ENERGY>
27.2374

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18041005054750125633
10980938 120 18412261697198971964
11471102 20 18412822495115328188
11615757 297 18201723955158835865
116883 192 17551230662595913708
11806522 49 18407761443171647117
11961588 58 17824003297325981852
13464513 79 18412545431122784590
14251717 144 18411698790063237980
14252887 29 18060703857902696454
15196674 1 18411981321623268740
15477762 27 18413389826156833540
16945 1 17895482414940279676
17834074 16 18409730673050501963
18186145 218 18189614947328278861
200 152 18273214205644759897
20645477 70 18341041956986379343
21267235 1 18341338824909659214
21524375 3 18337388374289327348
221490 88 18410579465598558971
23402539 116 17023179388454414404
23402655 69 18412540977247122917
23557571 272 16805592656331632925
23558518 356 17616801576300996696
23596394 208 18187911864442158021
2748010 2 18197793304791061876
2871803 45 18334008398209492559
3060560 45 18273211993604701582
3286 77 18260825973431926062
3323516 105 18409731767839790569
33824 294 18408601491482703202
5104073 3 18341328886102096913
54040823 5 18409166593563100978
58051976 378 18341327868374123719
7364860 26 18271522082650501952
77779 3 18411702054460143293
9709674 26 18410298008271404303
9999458 23 18188207714679793500

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
8.71
2.41
0.9
10.43
0.55
-0.07
-1.59
-0.23
-0.82
-0.2
-0.23
-0.36
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.245

> <PUBCHEM_SHAPE_VOLUME>
194.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$