6440993
 OpenBabel05082101313D

 30 29  0  0  1  0  0  0  0  0999 V2000
    0.0914   -0.1361   -0.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -1.8981   -1.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907    1.0312    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524    0.0056    1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -0.9444    0.4873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5492    1.9127   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    0.3036   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -1.8780    1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -0.8163   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -0.0090   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    0.7907    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293    1.6382    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534    1.6729    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437   -0.5846    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584    0.5699    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -1.5437   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677    1.4260   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915    2.2727    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467    2.8005   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -0.3579   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834    1.0279   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175   -0.2948   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -1.3182    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   -2.4221    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747   -2.6243    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -0.1358   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    0.8719    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    2.6923    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345    1.5278   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451    1.3631    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  6  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6440993

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 -0.14
11 -0.29
12 0.14
2 -0.57
26 0.15
27 0.15
5 0.28
9 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
3 3 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062482100000004

>  <PUBCHEM_MMFF94_ENERGY>
25.4278

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12119455 92 18343010112796245332
124424 183 18410860945545216834
12897270 3 18060417984868834293
13839132 238 18262808362710800212
15276787 5 11819273313515648525
15775835 57 17846497058255929300
15852999 172 18408323297834723738
17846911 113 18260543433388157057
20653085 51 17986685774487044977
20671657 53 17199119807505560550
21028194 46 18412266129541956860
21524375 3 18341041995498588408
21947302 44 18341898437583638792
22096605 113 18201716245333817204
228727 97 15339126753209729354
230 275 17895485708573534351
23211744 41 18409738339155811666
23402539 116 18191296272833426335
23557571 272 18263102031395199603
25610 171 17896061947166475145
27216 239 18053657268469769696
2748010 2 18042990725563667171
305870 269 17823410505058955690
3071541 236 17676491704340680467
7364860 26 17901941946473727275
81228 2 17827392017405765507

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.25
1.99
1.25
1.57
0.2
0
-3.26
-0.09
0.15
-0.17
-0.02
0.51
0.87

>  <PUBCHEM_SHAPE_SELFOVERLAP>
442.316

>  <PUBCHEM_SHAPE_VOLUME>
146.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
