32154
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.0618    3.0312    0.2768 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507   -2.2104   -0.2154 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -1.6748    0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    0.4323   -0.4308 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    0.2551   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606    1.5372   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278   -0.9175   -1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -0.5643    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071   -0.2358    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485   -0.0295    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -1.2617   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.0847    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    1.3932    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -0.9531   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973    0.3743    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794   -0.2611    1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001    1.2861   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    1.7763   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    2.3969   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    1.4457   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081   -1.0058   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014   -1.8863   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -0.7790   -2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -2.2960   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    1.8935    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583    0.6149    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609   -0.4666    2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  3  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
32154

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
8
3
9
1
5
2
7
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.2
11 -0.15
12 -0.15
13 0.18
14 0.18
15 -0.15
16 -0.18
17 0.37
2 -0.18
24 0.15
25 0.15
26 0.15
27 0.18
3 -0.57
4 -0.73
5 0.5
8 0.54
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 3 acceptor
1 4 donor
3 5 6 7 hydrophobe
6 9 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
00007D9A00000003

>  <PUBCHEM_MMFF94_ENERGY>
37.9022

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18187076239652102025
10608611 8 18272089370420535468
10646746 165 18272927190028433704
11132069 177 18341612599004622833
12173636 292 18198619943855757765
12892183 10 18196344040896442154
12932764 1 17132115753649986982
13296908 3 17418376882843227052
13583140 156 17561070389678990334
14144814 61 18040719168773410348
14178342 30 18337100160150097010
14289901 80 18411143532190664858
14739800 52 18194390316325162664
15669948 3 18339080513693561638
16945 1 18410857672416179371
1741750 31 18199749133586301273
17862501 102 18187352242840718090
18186145 218 15985108522152256958
19026448 4 17632296757015473982
19050596 39 18260546718953320515
19107657 47 16153703215349199006
200 152 18114452461861952855
20279233 1 17489864934258513822
20510252 161 18343309184058802121
20645477 56 18272653398774738665
20645477 70 15068614977101678090
21065201 7 18342177726511893870
21864079 5 18188223038812252356
22943178 12 17846219916842938270
23048698 100 17313097588085289546
2306618 200 17895739734920834261
23402539 116 18338786910072118015
23532345 12 18259978258915495954
23557571 272 18131066009031358496
23558518 356 18262798446122450547
23559900 14 18128540375499426750
23598291 2 18040155089491536166
2838139 119 16879328040932183469
312423 11 17968104126767049126
474 4 17097502153014565236
5104073 3 18410858767337383130
5374978 207 18338231673499846843
57096353 35 18262241135043909439
573450 72 18261663805413159553
6049 1 17632302271790476944
633830 44 17531826661682356750
7097593 13 17897994738395098026
7364860 26 18055913186904000598
7615 1 18040432183338036172
77492 1 17822011999414711224
7832392 63 18266464204508304700
9709674 26 18339654403018681550

>  <PUBCHEM_SHAPE_MULTIPOLES>
322.16
8.56
2.33
1.14
1.6
1.14
0.22
-0.45
0.31
-3.21
-0.08
1.84
-0.08
-0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
651.631

>  <PUBCHEM_SHAPE_VOLUME>
190.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
