1480
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.1872   -1.9433   -0.0932 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7710    1.8499   -0.0379 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1187   -1.3435    0.3629 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    1.0427   -0.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4649    0.4665    0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443   -0.6770   -0.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320    0.4828   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   -0.8933   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    1.3136   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    0.7682   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -1.4387    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -0.6079    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559    0.8587    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    0.1214    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    2.3852   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -2.5124    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    0.3563    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    1.8637    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2617   -0.0015    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1480

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 0.18
11 -0.15
12 0.18
13 0.34
14 0.66
15 0.15
16 0.15
19 0.5
2 -0.18
3 -0.18
4 -0.36
5 -0.65
6 -0.57
7 0.08
8 0.18
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 14 anion
6 7 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000005C800000016

>  <PUBCHEM_MMFF94_ENERGY>
46.0188

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.432

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18333453135846708405
10980938 120 18409165523984167280
11132069 177 18342447128018939947
11471102 20 18408880737260597996
12032990 46 18265053527259124302
12251169 10 18410570665627223074
13140716 1 18408882971118638098
13380535 21 18337114578703209222
13380535 76 18337952402189661282
13690532 89 18336263440618153650
13760787 5 18409445890780123101
14144814 61 18410293618344933169
14251717 144 18410288107838679838
14325111 11 18411136939479227405
14897335 6 18338795727608022596
15196674 1 18410292540577336043
15375462 189 18114456743838858826
15442244 35 18411698751598423314
15536298 74 18341894108604698996
15775835 57 18342181097850172673
16945 1 18337102350957808214
18186145 218 18412826875918653804
19050596 39 18272088283941223521
19422 9 18201998841439449615
200 152 18272356552199493173
20645477 70 18337101285515898687
20671657 1 18337678619610440084
20871998 22 18125162628481692830
21267235 1 18410864234773163034
21501502 16 18340200907737141278
22959321 4 18408886226228743675
23402539 116 18131059399044801055
23402655 69 18342736308531100101
23463225 33 18408882919504884862
23559900 14 18201440316072541204
2748010 2 18336551628808044126
4990 188 17917726711849062828
5104073 3 18410856589831318043
53812653 166 18270396230383886704
581208 293 18408600383544781408
69090 78 18412258449855672938
7364860 26 18413388740025849862
8809292 202 18113905969780202411

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.11
7.31
1.92
0.74
2.31
0.22
0.01
-0.76
0.93
-1.29
-0.02
0.25
-0.01
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
550.831

>  <PUBCHEM_SHAPE_VOLUME>
165

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
