1486
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.1272    2.9869    0.2329 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -1.7024    0.2279 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    1.2757   -0.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -1.2128    1.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153   -1.0661   -0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    0.6041   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    1.2757    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -0.7802   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    0.5627    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -1.4931   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.9137    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -0.8218    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.5423    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458   -1.3628   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    1.1415    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    1.5077    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182    1.0851    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -2.5670   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -2.1678    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1486

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 0.34
12 0.18
13 0.66
14 0.15
17 0.15
18 0.15
19 0.5
2 -0.18
3 -0.36
4 -0.65
5 -0.57
6 0.08
7 0.18
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 13 anion
6 6 7 8 9 10 12 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>
000005CE00000018

>  <PUBCHEM_MMFF94_ENERGY>
47.5816

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18335426750934691098
11471102 22 18264498445221293131
11769659 78 18411694374789566710
12032990 46 18340771434202887302
12251169 10 18271814471344378993
12382932 28 18198063568958949520
12696612 119 18342463650800325684
15375462 189 18042129747702820362
16945 1 18267024044989591716
17841504 4 18410575106153908736
17990270 104 18410291419279551080
193761 8 17907573984676185190
200 152 17988345019375088767
20201158 50 18336546014927176451
20645477 70 18265041608819934159
20871998 22 18200039413182658734
21061003 4 18342459197056298928
21501502 16 18410299111756090101
21524375 3 17482832668404531200
2334 1 18411419509925695756
23402539 116 17984126073027134237
23463225 33 18410855421964079646
2748010 2 18340756058119617500
5084963 1 17988922318386893219
528862 383 18266169720249753664
5493415 88 18334579044375121282
58554843 112 18119537779911413771
7364860 26 18269836578833427716
81228 2 17907308645654443112
8809292 202 18189340082343218506

>  <PUBCHEM_SHAPE_MULTIPOLES>
253.67
4.99
2.45
0.82
0.2
1.82
0.1
-2.94
0.61
0.97
0.15
-0.37
-0.18
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
511.759

>  <PUBCHEM_SHAPE_VOLUME>
149.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
