236735
  -OEChem-05241320513D

 25 25  0     0  0  0  0  0  0999 V2000
    5.5698   -0.4197    1.0434 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.1556    0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883    1.1056    0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -1.5160   -0.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    0.7071   -0.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.5710   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    0.3000    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    1.7044   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449   -0.6980   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709    1.5689    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -0.8335   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    0.1584    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759   -0.3046   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    0.2379   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -1.4257    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530    2.6994   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -1.6210   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    2.4648    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -1.8404   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479    1.6668   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    1.3285   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1655   -0.0946   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -2.5090    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879   -0.9722   -0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940   -1.0504    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
236735

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 -0.15
11 -0.15
12 0.63
13 0.57
14 0.35
15 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.43
20 0.37
3 -0.57
4 -0.57
5 -0.55
6 0.12
7 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00039CBF00000001

> <PUBCHEM_MMFF94_ENERGY>
43.3073

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18340772554624608692
11401426 45 18412260619051430397
11543360 7 15792023332358920119
11806522 49 18409169925982656956
12032990 46 18411705395812564477
12236239 1 17967531260198345496
13214271 11 18272649026524223341
13288520 33 18410858771970011751
13533116 47 17604141550753806034
13690532 89 18334295387459903157
13862211 1 18410289246184705559
14123238 8 18335139808511799238
14252887 29 17703802405180798054
15196674 1 18411421674388869806
17834072 33 18337956791530122036
17862501 102 18260545606778258890
18186145 218 9151173117007890706
18522853 276 18341612594799482296
18785283 64 17701803609159100056
200 152 18410573993741385742
20374829 77 18334009497467906201
20510252 161 18058732390631048488
21267235 1 18410866485362328511
21501925 9 18412545435296315564
221490 88 18118973739600977075
22485316 2 18410293583921845772
2297311 6 18201730522680913068
23402539 116 18408035204265820517
23532345 42 18342178873252155924
23557571 272 18130239176740821876
23559900 14 18269556036165177430
42 15 18410576188490779500
449060 50 16415480463050119156
5104073 3 18200314303821530794
5374978 207 18410570700329872392
573450 72 18114454557668700624
7364860 26 18196374942569555156
9709674 26 18410022013467345518

> <PUBCHEM_SHAPE_MULTIPOLES>
287.97
10.78
1.54
0.71
4.19
0.18
0.08
-3.79
1.78
-0.94
0
0.53
-0.04
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
585.328

> <PUBCHEM_SHAPE_VOLUME>
167.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$