66731260
 OpenBabel05082101323D

 50 53  0  0  1  0  0  0  0  0999 V2000
    2.5188    0.8028    0.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -1.2490   -0.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -0.8302    0.1333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8655    0.4150   -0.6353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0019    1.0971    0.7975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2644    1.6968    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171   -0.1463    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283    0.5748   -0.0609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4727   -1.7616    0.3930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0609   -1.5056   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -0.9478   -0.0782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3901    0.2445   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -0.7959    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994    2.3721    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    2.8370   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.1602   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281   -2.7997   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -0.3188    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097   -1.0090    1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    0.1636   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655    0.3825   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    1.7720    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -0.7783    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.1264    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -2.2975    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -1.3777   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -2.5869   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -1.3757    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -0.1498   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481    1.1693   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917   -0.3239    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266   -1.2902    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    3.1310    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404    1.6896    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    2.8864    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    3.5438   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    3.4065   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    2.5018   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    0.7704   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    2.2414   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002    0.9138   -2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   -3.5871   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954   -3.2915   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304   -2.3513   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608   -1.9175    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717   -0.3363    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.3018    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1462    0.8740   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458   -0.6789   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010    0.6785   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  1  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  6  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  1  1  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  1  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66731260

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
11 0.28
18 0.56
2 -0.56
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
3 18 19 20 hydrophobe
3 6 14 15 hydrophobe
5 1 2 8 11 18 rings
5 3 4 9 12 13 rings
8 3 4 5 6 7 8 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
03FA3CFC00000004

>  <PUBCHEM_MMFF94_ENERGY>
130.4069

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.631

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261105288066765811
10618630 7 18339924912774540966
10863032 1 18265893734172565157
10948715 1 17840873971340049601
10967382 1 18412263917586417631
11132069 177 18130785685063847402
11315181 36 18335420154539761216
11578080 2 18198608003483275777
11769659 78 18335129942655721042
12173636 292 17984419633698891817
12403814 3 18188214195659121649
12553582 1 18339080513709665003
12788726 201 18335706017939463593
13024252 1 16009037167969514137
13027679 85 18270963552661260617
13140716 1 18340485694022906627
13581323 91 18410856555550635106
13583140 156 18055603211056453618
14115302 16 18408605889829855853
14223421 5 18272651242621839762
14614273 12 18266455408694779365
14787075 74 17978224195198505264
14817 1 8452394913382593441
15375462 478 18408318908451987502
16752209 62 18264752308233020217
16945 1 18411980230543053603
17357779 13 18198883968322082471
17804303 29 18342740727746200128
18186145 218 13984654845983772670
19141452 34 18201722903235161743
19868273 325 18337388348397905591
200 152 17894911862578317850
20510252 161 18201722808022792377
20525323 117 18271526399150253945
21041028 32 18193575565085779387
21267235 1 18338247062568608927
21285901 2 18341612564977188183
21296965 67 18339361988923206947
21452121 199 18052528065511042771
21501502 16 18266742376834311370
22112679 90 18263103113447571909
2334 1 18124030401803037015
23388829 49 18336552736566604772
23402539 116 18340757183490525055
23419403 2 18051095337251405749
23493267 7 17895184472990417121
23557571 272 18272941543577177767
23559900 14 18272088258767557534
238 59 16094008238113098317
2748010 2 18197205069658319703
296302 2 18201718491738759200
353137 74 18335978658611317281
427121 178 16625225371655696977
4340502 62 17842004282563732945
474 4 17169283731142635604
69090 78 18265894649048162873
6992083 37 18042409036483206700
7097593 13 17899402100768588146
7364860 26 17692530430989822593
81228 2 18337682944431056001
8809292 202 18337110158839431651
9709674 26 18201439125696856430

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
6.39
2.55
1.23
4.95
0.49
0.11
-2.06
0.21
-2.18
-0.35
0.24
0.2
-0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
858.923

>  <PUBCHEM_SHAPE_VOLUME>
226.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
