70467592
  -OEChem-04262420473D

 33 33  0     1  0  0  0  0  0999 V2000
   -2.0744    0.4776    2.0861 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520   -0.6490   -1.3567 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957   -1.2593    0.7243 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095    0.8289    0.2304 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    2.1529   -0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192    2.8686    0.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -0.4012    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    0.5167   -0.4235 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7902   -1.9152    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    0.3065   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783   -2.2301   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669   -2.7601    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.9697   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560    0.4906    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.0700   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -0.0781   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    0.2985    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693   -0.2625   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183   -0.2845   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330   -0.2030    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918   -0.1468    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    0.3440   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351   -2.2043    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -1.7968   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861   -3.3122   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955   -1.8589   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -3.8288    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -2.5604    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389   -2.5390    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751    0.7864    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -0.2173   -2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -0.5557   -2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    3.0817   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70467592

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
10 -0.14
13 0.66
14 -0.15
15 -0.15
16 -0.14
17 0.19
18 -0.15
19 1.16
2 -0.34
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.5
4 -0.34
5 -0.65
6 -0.57
8 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0433400800000001

> <PUBCHEM_MMFF94_ENERGY>
32.5466

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 15051726491515698399
11405975 8 18335983078269899425
12236239 1 17989487442126724140
12363563 72 18117554025276668314
12553582 1 18120950416599955330
12644460 14 18201172021548589190
13533116 47 18408601487799931859
13538477 17 17560234855199181988
13544592 145 17603582989423692819
13583140 156 18339082721791820933
13760787 19 18200594816867712167
14289901 80 18338797943869156841
15375462 6 18408884070297917413
15422964 175 18051969221779069254
16752209 62 16702029651526501121
16945 1 18270389619970165244
17349148 13 17131545055712778813
1813 80 18127697028843722838
18186145 218 17530961371985691053
19026448 4 18113897187009399093
19026448 5 18342454855181953285
19765921 60 17626659758595469496
20361792 2 18267298725792445806
20559304 39 17632577145660766890
20645476 183 17987797552393615341
20645477 70 18410571794750136263
20671657 53 18262515879928134170
20832881 197 17897443882927027395
2255824 54 18411984684935829686
23526113 38 17312825944415378488
23557571 272 16370730348268283700
23559900 14 18335415781297826288
23598291 2 18129680598921767352
23728640 28 16244889778181495858
31174 14 18333444340091205598
3286 77 18041273271110403046
394222 165 18058161920274008440
4072396 5 17131548328741576031
474 4 18124873718885308016
6049 1 17749941181045995973
7364860 26 18341614837004311580
7615 1 17917160415630795233
77492 1 17989208152628893241
81228 2 17546434584712738504
81539 233 18262240048907748244
8272917 22 18411142445743241588
9709674 26 18261397801093823995

> <PUBCHEM_SHAPE_MULTIPOLES>
350.18
7.71
2.46
1.4
4.56
0.48
-0.05
-2.87
-0.33
-4.05
-0.25
0.41
-0.39
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
726.173

> <PUBCHEM_SHAPE_VOLUME>
201.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$