57243981
  -OEChem-04262411493D

 51 51  0     0  0  0  0  0  0999 V2000
   -5.9318    2.1425   -0.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -0.9689    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425   -0.2718    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    1.0518    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    0.0309   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    2.0030    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181    1.3741   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699   -1.6118    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788   -2.0969   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -0.5618   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    2.4183   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -0.0603   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664   -0.5924   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   -1.8309   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    0.0520    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -0.2910   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185    0.4272    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4443    0.1378    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3157    1.3643    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9057   -1.1285    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3238   -1.5876    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859   -0.9273    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1022   -0.0858   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960    1.5010    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942    0.8986    1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    2.4206   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367    2.8426    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380   -0.8575    2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -2.2192    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -2.2718    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346   -2.7939   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430   -1.6890   -1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -2.6959   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -1.4248   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    2.8140    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453    2.0622   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843    3.2594   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    0.7835    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003   -2.6573   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -1.6399   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -2.1887   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    0.9406    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -1.1532   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728    1.3078    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871    1.9744    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3798    1.1432    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1979   -1.9479    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6458   -2.0416    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0307   -0.7979    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3921   -2.3503   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4873    2.9407   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  3  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  3  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  3  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  3  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57243981

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
10 -0.15
11 0.14
12 -0.15
13 -0.14
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 0.42
2 0.14
20 -0.29
21 0.14
34 0.15
38 0.15
42 0.15
43 0.15
44 0.15
47 0.15
5 -0.14
51 0.4
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 14 hydrophobe
1 21 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0369794D00000001

> <PUBCHEM_MMFF94_ENERGY>
49.4126

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18409730686093594448
10688039 33 17967812738938112068
11646440 116 16702307875181223443
11719270 70 18060137609741939903
11724838 91 18342736372649615390
12166972 35 18202007628900677248
12236239 1 18341894095187144739
12596602 18 18408885131297050387
12616971 3 18202559592701775647
12730499 353 9799683810160671572
12916748 109 17060349521492734635
13167372 99 18271248227056602953
13533116 47 17894909577634955850
13785724 45 17907861695782795194
14251732 16 18411982494412935355
14251764 18 18334858346061281412
14341114 176 18408890628591457545
14933364 13 18410858759111574497
15142383 8 17967806107581933548
15183329 4 18410295779162285385
15348495 7 17895203246102772017
17844677 252 18335428963095984261
18222031 100 15430037677593073879
19489759 90 17603586331694031057
20157964 124 18273216374086390118
20281389 69 18341895212321837801
21267235 1 18412267212554113110
21315763 129 18335422374706089509
22149856 69 17345778360015076091
23081809 10 17458634406294439863
23536379 177 18409167701690744795
300161 21 18060695109059478678
312425 54 17531248336088810241
314173 85 15285357314992140495
351380 180 18335423460947485593
3545911 37 18343586265621435932
4073 2 17896044397830085107
4325135 7 18201157741584144655
4340502 62 18259985998114760906
5104073 3 18335428946058261329
8509985 295 18202844353144130520

> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
19.32
2.26
0.99
25.96
0.52
-0.07
0.98
-3.8
-0.9
0.38
-0.56
-0.27
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
849.667

> <PUBCHEM_SHAPE_VOLUME>
252.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$