1486
  -OEChem-05072418173D

 19 19  0     0  0  0  0  0  0999 V2000
   -0.1340   -2.5808    0.0954 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6233    0.3649    0.5281 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    0.0349   -0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    0.9715    0.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515   -0.8709   -0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.0890   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -1.0523   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    1.3152   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853   -0.9674    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404    1.4002   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    0.8410    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    0.2590    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339    0.1957    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478    2.2116   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    1.8198   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889    0.9494    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -1.8567    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    2.3618   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704    0.5734    0.9712 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>
000005CE00000001

> <PUBCHEM_MMFF94_ENERGY>
30.9998

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.434

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18408323298040276645
11401426 45 18409444791833010645
12119455 92 17560799909834329853
12251169 10 18335982055783021676
13380535 76 18335143077124745579
14325111 11 18410854343658373412
15209294 21 18129957663357643841
15219456 202 18191024508861713367
15775835 57 18412544309999137883
16945 1 18262253157163558389
17846911 113 18412263939161409465
18186145 218 18201441346231618108
20510252 161 18342175531536017401
20528008 55 18342172293082761356
20645464 45 18273498982929003829
20645476 183 17315944283629571511
20645477 56 18410851096858490800
20871998 184 18269560613904307607
21293036 1 10735877253374526345
21501502 16 18123468551224177964
23402539 116 18342730832669155525
23463225 33 18187085035518290238
23559900 14 18342463655838903372
257057 1 17333361806286758319
265663 24 17632573842815157215
2748010 2 17972607576434548477
366044 4 18410011044173287739
43471831 8 18187643548887072267
449060 50 18411697725344306876
53812653 166 18341895186361967601
69090 78 18273210915351833551
7364860 26 18125443003662127455
81228 2 17977367658054637451

> <PUBCHEM_SHAPE_MULTIPOLES>
253.67
7.18
1.83
0.76
2.4
1.17
-0.03
-1.86
-1.88
-0.14
0.02
0.1
-0.08
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
507.319

> <PUBCHEM_SHAPE_VOLUME>
151.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$