37517
 OpenBabel05082101303D

 34 35  0  0  0  0  0  0  0  0999 V2000
    4.3986   -3.0787   -0.5228 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3591    2.0718    0.7734 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -1.7514    0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    2.6362   -0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836   -1.4983    0.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    0.1164   -0.0332 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826    0.3598   -0.1197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770    0.6162   -0.1452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    1.4797   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -0.5651    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    1.5839   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3913    0.3432   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109   -0.3457    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    0.0778   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7543   -0.0376    1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981   -0.7481   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    1.0926    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562   -1.2129   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216   -1.4872   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514    0.8185    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193   -0.4714    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    2.1790    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    1.6548   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9058    1.2740   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262    1.5534   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   -0.1026    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427   -1.0040    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940    0.7165    2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4699   -0.5006   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8885   -0.8526   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3849   -1.7291   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445    2.0965    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -2.0133   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -0.6852    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
37517

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
2
3
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.69
11 0.57
12 0.3
13 0.69
14 0.12
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 0.18
21 -0.15
25 0.37
3 -0.57
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.57
6 -0.42
7 -0.24
8 -0.73
9 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
3 12 15 16 hydrophobe
5 6 7 9 10 11 rings
6 14 17 18 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
0000928D00000004

>  <PUBCHEM_MMFF94_ENERGY>
54.1015

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

>  <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18131629006577339115
10906281 52 18115600382060827724
10912923 1 17489588961351291267
12107183 9 17626117338469139827
12236239 1 17988924470740475975
12403259 226 18120932807518248190
12596602 18 17203610419019594939
12730499 353 18412832404243157618
13073987 5 18343305864460461033
13533116 47 18130788936828616962
13675066 3 18259988192974391425
13862211 1 18334289851595569067
13955234 65 18343860005620828114
14170010 4 18408041832059896901
14252887 29 18408045108776955144
14341114 176 18412832378003972393
15048467 5 17917993905526764232
15081414 286 18408890641603336772
15196674 1 18338234869055962517
17834072 33 17917706929002557871
17844677 252 18342743966220509281
1813 80 17240769470947385324
18785283 64 17824270525121549261
19141452 34 18342458157943602487
200 152 18060134336749389463
20645477 70 18342173328528920398
21130935 74 18341619213761258955
21267235 1 18337961095472539262
21279426 13 18190737540611567709
21285901 2 18187363199412819860
21682296 61 18339086965114534071
220451 1 17989210364937977447
22182313 1 18187912950768593428
22224240 67 18199457926667385128
23081809 10 17489867129350753415
23402539 116 18410284848027132510
23557571 272 17822007571673019564
23559900 14 18333739013834914574
23569914 152 17040040184977535567
239999 70 18187085057705328802
2871803 45 18187644657083293994
3004659 81 18040719130646563286
33824 294 18409727353225651906
34797466 226 16845016826207848124
34934 24 18337947995569124322
3545911 37 18410012148201311916
4073 2 18335704995927449979
4340502 62 16081083783722868016
465052 167 18272656701573200974
5104073 3 18337670798074016096
5374978 207 18335134285363269840
542803 24 16845576422271495505
59755656 215 18114463349324811162
621550 34 18410846673480116876
7495541 125 16558740252623149163
9709674 26 18408326583986118506
9971528 1 18408323293560933637
9981440 41 17330266689945333705

>  <PUBCHEM_SHAPE_MULTIPOLES>
403.36
13.6
2.42
0.87
10.99
0.52
0.08
1.71
1.67
-3.84
-0.32
0.67
-0.07
0.8

>  <PUBCHEM_SHAPE_SELFOVERLAP>
834.403

>  <PUBCHEM_SHAPE_VOLUME>
232.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
