7007
 OpenBabel05082101303D

 24 24  0  0  1  0  0  0  0  0999 V2000
    3.3954   -1.1634    0.3437 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5265   -1.6171   -1.8208 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -2.9158    0.7372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3597    1.0299   -0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    2.3243    1.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141   -0.1622    0.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6544   -0.2196    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -1.3959   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    0.2646   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089   -0.7577    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    0.2109   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821   -0.8115    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -0.3272   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    2.1969    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    3.3438   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724   -0.0566    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    0.6817   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -1.1324    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    0.5862   -2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   -1.2289    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -0.3691   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    3.2780   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    3.3358   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    4.2846   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  1  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7007

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.66
15 0.06
17 0.15
18 0.15
19 0.15
2 -0.29
20 0.15
21 0.15
3 -0.29
4 -0.43
5 -0.57
6 0.42
7 -0.14
8 0.87
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 acceptor
6 7 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00001B5F00000002

>  <PUBCHEM_MMFF94_ENERGY>
34.6763

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18122341538973572692
10465860 250 18114729444191920522
108231 29 18334581230777563458
12326174 3 18342740744905048302
12423570 1 10722025983523166608
12759256 9 18343020020937611606
14648413 74 18261382373745148925
14817 1 13587111908366512836
15219456 202 18115022030069541065
15490181 7 17477765044917930416
15906896 17 17185044864557861763
16945 1 18335126601234227919
20201158 50 18188205403629042643
20361792 2 18200875050330160759
20645477 70 18270676584664387615
20711985 344 17621894092774213814
21061003 4 18410016507049896074
21501502 16 18195525033113586895
21524375 3 17765153160739795220
21947302 44 18336256963833747673
22802520 49 18040713658604812701
23388829 49 18130784551366327264
23402539 116 18270109103140654022
23419403 2 18046590518238321788
23526113 38 17971172769315534367
23557571 272 18053943957415152774
25 1 18054524761231365537
2748010 2 18408877417250787056
3250762 1 17902520611860242642
568465 68 18259993673094692378
5845 1 9409142764146485856
58734987 86 18410860953644541032
7364860 26 18339640156543081953
81228 2 17908993097283449872

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.56
4.33
3.16
1.33
1.51
2.59
0.42
-1.97
0.24
-2.33
-0.43
0.16
-0.34
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
594.447

>  <PUBCHEM_SHAPE_VOLUME>
178.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
