2720
 OpenBabel05082101303D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.7253    2.3980   -0.0360 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -1.1743   -0.0122 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -0.8234   -0.0951 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -1.8740   -1.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -1.9183    1.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576    0.0886   -0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848   -2.1412   -0.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    1.8402    0.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -0.1644    0.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -0.9992    1.5750 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -0.1616   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    1.2287    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.0061   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -0.7889   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    1.9978    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    1.3848   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    1.1134    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333   -1.8734   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    3.0837    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    2.8536    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991    1.7693    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298   -0.4208    1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -1.9436    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2720

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.98
11 -0.01
12 0.1
13 -0.01
14 -0.15
15 -0.15
16 0.18
17 0.44
18 0.15
19 0.15
2 1.5
20 0.4
21 0.06
22 0.42
23 0.42
3 1.45
4 -0.65
5 -0.65
6 -0.65
7 -0.65
8 -0.55
9 -0.64

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
6 11 12 13 14 15 16 rings
6 2 8 9 11 12 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00000AA000000002

>  <PUBCHEM_MMFF94_ENERGY>
21.4482

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.754

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411415094446504084
10616163 171 18413107285806752551
10967382 1 18411416211090028133
10980938 120 18341613771488431694
11132069 177 18270674385023433576
11471102 20 18410850005651779236
12553582 1 18339927146363204815
13140716 1 18266179430933413952
13221675 6 18342175608955678646
13296908 3 18339927021703775150
14144814 61 18342177756360133809
14223421 5 18412827988352177880
14252887 29 18342751735768855578
15219456 202 18342460300673139340
15375462 189 18338801220676191075
15442244 35 18266172821126230264
15536298 74 18343018874503239804
16945 1 18267307705962458580
17834074 16 18410856551129197221
17990270 104 18341896234497557078
18186145 218 18041000574867114183
19591789 44 15811733487030946149
200 152 18131062762299755301
20442098 301 18343299262431198982
20645477 70 18412539929359420927
21267235 1 18411144627428476270
21501502 16 18337951199256076464
221490 88 18409174307324130442
23184049 29 18265610979506414832
2334 1 18410293601112550257
23388829 49 18338795740108043157
23402539 116 18336535123153559190
23463225 33 18410008827722243148
23557571 272 18201158759027059500
23559900 14 18126842691034028478
2748010 2 18411135796954688268
2871803 45 18408600387770943262
3312278 4 18335982072957317289
335352 9 17978790112462683940
34934 24 18340196483720106525
5104073 3 18410571748085699928
58051976 378 18411975897105791940
7364860 26 18272085032867621912
74978 22 18267021652640151284
81228 2 18262243196660145353
8809292 202 18260830453135790651
9709674 26 18412826850138209527

>  <PUBCHEM_SHAPE_MULTIPOLES>
321
6.47
2.49
0.9
0.42
0.4
-0.15
-1.02
-0.05
0.36
0.07
0.18
-0.44
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
659.432

>  <PUBCHEM_SHAPE_VOLUME>
184.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
