6441804
 OpenBabel05082101313D

 40 41  0  0  1  0  0  0  0  0999 V2000
    0.5027    0.5894    1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.8262    0.4507 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4525    1.7442    0.3887 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0857   -0.2646   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    1.7158   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    1.4252    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -1.3834   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -0.9750   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    0.4183   -1.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024    2.0424    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045   -2.1755    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498    1.3053   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852   -2.4208    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -1.9708   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960    0.0315   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -0.9082    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    2.7178    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    0.7554   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490    2.4592   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    0.7008    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    1.8116    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    2.2689    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182   -2.1153   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356   -0.9676   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497   -1.8079   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424   -0.3052   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -1.3835    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -0.3090   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    0.9122   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.1836   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911    3.1208   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    1.8339    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -2.6123    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403    1.8617   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923   -3.0197    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   -1.6093   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369   -2.8437   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -0.3780   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341   -0.3572    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363   -1.3964    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  1  0  0  0
  3  5  1  0  0  0  0
  3 17  1  1  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 12 15  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6441804

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.3
10 0.14
11 -0.29
12 -0.29
13 -0.29
14 0.14
15 -0.29
16 0.14
17 0.1
2 -0.04
3 -0.05
33 0.15
34 0.15
35 0.15
38 0.15
4 0.09
5 0.09
6 0.09
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 4 8 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00624B4C00000002

>  <PUBCHEM_MMFF94_ENERGY>
42.4662

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 17967825946204568382
12596599 1 17560812047607236551
12716301 132 18409721894000173352
14115302 16 18263935340791636396
14251711 518 18341038649824943295
14251745 187 18270671073529801907
14386348 128 18338531763276248803
15775835 57 18266463113945067191
16945 1 18059305274500615342
19930374 2 17971443313336869013
20201158 50 18272088253844862335
20233049 118 18408321068984093442
20388701 513 18194956576911527736
20645476 183 17168144524999399923
20645477 70 17773862134988659405
20905425 154 18195526995918890271
21249577 43 18410572899052304443
22721475 48 18412271627168622101
22802520 49 18341902908549934143
22926399 65 18335993063720716174
2334 1 18051132793813765403
23419403 2 17417513818119359442
23559900 14 18341896243710159254
238 59 17759204468237594045
2748010 2 18197504140868401579
2871803 45 18339912737106824589
2897 32 17616254680639922303
5283268 108 17757567609041175187
57483677 78 18335146375342734473
58051976 378 18341891960810613732
8809292 202 18411700967390078370

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.26
2.73
1.2
1.31
0.7
-0.21
-0.55
-0.46
0.87
0.33
-0.79
-0.23
0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
643.437

>  <PUBCHEM_SHAPE_VOLUME>
191.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
