3030
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.4295    2.0726    0.1472 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4224   -0.0740   -0.1776 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -1.7507   -0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032   -1.6074   -1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367   -1.0367    0.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    0.0677   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -0.4089   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    1.4373    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    0.4841   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    2.3303    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    1.8536    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -0.8846   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -2.4834    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766    3.4006    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    2.5623    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -2.4780    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -2.0753    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -3.5184    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   -2.2455   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3030

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 -0.15
12 0.63
13 0.28
14 0.15
15 0.15
19 0.5
2 -0.18
3 -0.36
4 -0.65
5 -0.57
6 0.09
7 0.08
8 0.18
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00000BD600000001

>  <PUBCHEM_MMFF94_ENERGY>
47.1883

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.432

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18338529649809448094
10967382 1 18122064195676194928
11206711 2 18409449219258679324
11680986 33 18122350081531356827
12382932 28 18268147561247698616
12423570 1 11046786306341716514
12524768 44 17982172223103847655
13380535 21 18194133927349476776
13380535 76 18267299820397007573
14251711 518 18340201903874239223
14614273 12 18115015321246397996
16945 1 18199752607876856812
193761 8 18265896856471182528
20511035 2 18194406589148365101
21501502 16 18265046934051522467
22344851 341 18338524015034025202
2334 1 18338797947995916468
23388829 49 18194655224937077386
23419403 2 16252980280558079853
23552423 10 18334860515130737060
241688 4 18054784250291112939
2748010 2 18196942071372453791
5084963 1 18058732549386251296
5255222 1 18265326214448157580
528862 383 17974290915308686264
53812653 166 18341894039532210392
53812654 25 17981303626145265881
63268167 104 17982448505686688845
66348 1 18124036723789116412

>  <PUBCHEM_SHAPE_MULTIPOLES>
253.67
3.68
2.82
0.82
0.77
0.2
0.03
-0.33
-0.08
-0.31
-0.28
-0.1
0.37
-0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
516.284

>  <PUBCHEM_SHAPE_VOLUME>
149.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
