3848953
  -OEChem-06192423183D

 29 30  0     1  0  0  0  0  0999 V2000
   -3.0374   -2.9094   -0.5974 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    3.3359    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    1.7917    1.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    0.3444   -0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -0.1049   -0.0988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.1759   -0.6049 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6016    1.0373   -1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -0.9726    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090    0.1783   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -0.7838    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050    2.1009    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726    0.3048   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   -0.3623   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -1.5889    0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -0.5021   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034   -1.4476    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -1.5976    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    1.6158   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335    2.0229   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002    0.5592   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -2.0166    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -0.7913    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    1.0356   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394   -2.3348    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700   -0.3942   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -2.0774    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990   -1.4421    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776   -1.8550    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    3.9555    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  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
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3848953

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
8
14
9
27
5
12
20
17
2
13
21
23
7
10
18
3
28
26
19
4
25
22
6
16
11
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.29
10 -0.14
11 0.66
12 -0.15
13 0.57
14 -0.15
15 -0.15
16 -0.15
17 0.35
2 -0.65
23 0.15
24 0.15
25 0.15
26 0.15
29 0.5
3 -0.57
4 -0.57
5 -0.66
6 0.36
7 0.14
8 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 11 anion
6 5 6 7 8 9 10 rings
6 9 10 12 14 15 16 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>
003ABAF900000001

> <PUBCHEM_MMFF94_ENERGY>
43.3796

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18186795885572626435
108231 29 18337394966657698146
11578080 2 18189875651991528205
11769659 78 18261107495563911414
12423570 1 13958663520410534553
12553582 1 18339644546205925999
13764800 53 16987156007373756848
14617773 55 18336272232326323416
14787075 74 17979357791628823964
14817 1 15172474170903951097
15001771 113 18334017172373965136
15375462 189 18264501739751651675
15906896 17 17983286032846914605
16945 1 18340209570401048356
17844478 74 16128654115896968040
18186145 218 13984659256683018926
200 152 18259984868664760822
20510252 161 18342174406559982200
20600515 1 17988374718768264457
20645477 70 17766558328680650071
21296965 67 18341615957574037779
22112679 90 18197244548797536929
23388829 49 18260557709890603916
23402539 116 18408598176222008174
23419403 2 17322900893824967460
23557571 272 17988359261454876568
23559900 14 18339914940598925602
238078 22 18339652225517371350
3312278 4 18334016077210195055
5493415 88 18340483495089048687
5902787 121 18270401723340953655
6992083 37 17683244660177329546
7364860 26 17909830177919693227
81228 2 18058741173759982409

> <PUBCHEM_SHAPE_MULTIPOLES>
329.13
5.75
2.81
1.16
0.72
1
0.09
-4.14
-0.73
-1.5
0.46
0.07
0.26
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.595

> <PUBCHEM_SHAPE_VOLUME>
185.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
