70241181
  -OEChem-04252423483D

 28 29  0     1  0  0  0  0  0999 V2000
    3.2639    1.6461    2.1708 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -2.9688    0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323   -2.6089    1.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -0.9557   -0.5657 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0174   -0.2905   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -0.0102   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    0.3060    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -0.2830   -1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -2.2384    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    0.8149   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    0.0489    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    0.9100    0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    0.3211   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    1.6993   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939    0.9332    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    0.9176   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782    1.7584    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995   -1.3299   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8358    0.2980    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005   -0.7434   -2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390    0.7799   -2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834   -0.5710    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    0.3269   -2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    2.3421   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301    0.9818    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115    1.3846   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928    2.4475    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -3.8002    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  2  0  0  0  0
  8 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70241181

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.57
4 0.35
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
3 2 3 9 anion
6 5 7 8 12 13 16 rings
6 6 10 11 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
042FCB9D00000001

> <PUBCHEM_MMFF94_ENERGY>
44.2396

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18122095089444494421
11221954 11 17844234345104697992
11725454 13 17342899846603921496
12251169 10 15647059252323356309
13132413 78 17330271667674525606
13134695 92 17546988750798708575
13294875 104 18341044100111866762
13544592 271 17416671643509542816
13681431 1 17473264271447976351
13764800 53 18339091470244590185
13878862 14 17470442933871743389
14250199 8 16988847154862383704
14787075 74 17987793159306897825
14955137 171 17981326681556968299
15279308 16 17773027773234953704
15295992 7 18060150837792208090
15309172 13 18260558800812518021
15775835 57 18410576154247183229
16945 1 18262240052596054007
18186145 218 18201445744030339332
19049666 15 18130517421891679938
19765921 60 18058994121727300481
20361792 2 9295279547803594581
20510252 161 18121779701321625106
20600515 1 17397524880951211167
20671657 53 11023817358192715797
21486144 27 17989211464128137484
21524375 3 18413108329552520135
22079108 93 18131081437271148377
22445834 79 14996289123327128640
23493267 7 18269554008988145128
23557571 272 17981607383565627038
23559900 14 18271537429618001974
23598294 1 17824559671067352110
25 1 18059027072373445404
2748010 2 17702672214575311132
276578 36 18262245421431670370
305870 269 18262795159960168191
3082319 5 15770053912977799557
3797600 57 16952001480902082868
427121 178 18337691723391746771
474 4 17846771936131491392
495365 180 17974276635038344933
6049 1 17772769392302583700
6442390 28 18339381711634927171
7097593 13 15357975625141884396
7364860 26 17976823086398079631
7808743 9 18263655107250969420
81228 2 18048886478573454227
84936 182 18054225419375320121
88987 49 18335980986462518780
9981440 41 17058058229802831954

> <PUBCHEM_SHAPE_MULTIPOLES>
339.98
6.14
2.4
1.71
0.4
1.77
-0.02
-4.62
-0.14
-0.82
-0.96
0.92
-0.46
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.587

> <PUBCHEM_SHAPE_VOLUME>
189.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$