3037
 OpenBabel05082101303D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.3808   -2.8589   -1.4114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -2.8588    1.4113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584    2.4243    1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    2.4245   -1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    1.5338   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    0.7191   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    0.7074    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    1.2008    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.2009   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -0.5361   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -0.5360    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    0.4272    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    0.4274   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981   -1.3098   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -1.3096    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -0.8282   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706   -0.8279    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    2.1723   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490    2.1729    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -0.9067   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -0.9036    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5055    0.7965    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033    0.7967   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842   -1.4201   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822   -1.4197    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    2.9943    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    2.9957   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3037

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
8
10
12
1
7
6
11
3
5
9
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 0.18
16 -0.15
17 -0.15
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
27 0.45
3 -0.53
4 -0.53
5 0.29
6 -0.14
7 -0.14
8 0.08
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 donor
1 4 donor
6 6 8 10 12 14 16 rings
6 7 9 11 13 15 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00000BDD0000000C

>  <PUBCHEM_MMFF94_ENERGY>
57.4206

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18342741853023019751
11578080 2 18122310623651938981
12553582 1 18410846668341052655
13221675 6 18411140237945422007
13538477 17 18342736346979869493
14144814 61 18342458114613809457
14178342 30 18339625785862091378
14787075 74 17406546386778957972
15279307 12 18410859862469926023
15279308 51 18191860132950272474
15375462 189 18409450271393583539
15442244 35 18265052418851269216
15669948 3 18202001066432936551
16752209 62 18130214983311200069
16945 1 18410845564523700196
19422 9 18410863161004614469
20442098 301 18343016687979946198
20510252 161 17775010038017902809
20645477 70 17968086504469124659
21267235 1 18410586079779648995
21634736 98 18337675325269933542
22445834 79 18336265660767826275
2255824 54 18187088381883415228
232386 152 18131345323681554764
23463225 33 18410575041723961991
23557571 272 17704357680085787488
23559900 14 17846500348496374432
23598291 2 18409454652545055542
474 4 17969790867904496148
58051976 100 18334298626298079541
603831 33 18340484590005061580
6992083 37 18050003298792410520
7097593 13 18338231540435280690
74978 22 18343576356689129661
77492 1 18410578387493169893
90525 40 18342739568395336463
9981440 41 17545319039851396888

>  <PUBCHEM_SHAPE_MULTIPOLES>
341.85
6.74
2.9
1.16
0.01
1.05
0
0.95
0
0
0
0
0.37
-2.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
723.545

>  <PUBCHEM_SHAPE_VOLUME>
193.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
