6435826
 OpenBabel05082101313D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.7915   -0.4953    1.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -1.3306    0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    1.3785    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492   -0.0887   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -0.8757   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670   -0.4100   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    1.9286    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    0.1618   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -0.7564   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    0.4532   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    0.0346    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    1.9441   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    1.5382    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840   -1.9231   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601    2.9939    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    1.8412   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    1.4303    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    0.3522   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110   -0.6638   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757    0.9112   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    0.0429    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435826

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.28
10 -0.15
11 -0.01
14 0.15
18 0.15
19 0.06
2 -0.57
20 0.15
21 0.15
3 0.14
4 -0.12
5 -0.11
6 0.09
8 -0.15
9 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
5 1 6 8 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
006233F20000000C

>  <PUBCHEM_MMFF94_ENERGY>
24.0423

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18189333485632063498
10219947 1 18201999881037994918
10465860 250 18041830698189348178
10857977 72 17095811009440719861
124424 183 18115301168357286918
12897270 3 11383841462650245513
12932741 1 17967247611345755951
12932764 1 18260552237844104743
13380535 21 18265343987143686622
14325111 11 18412544348896345583
15219456 202 18259984902697321668
15775835 57 17917151709806042717
16945 1 18271813371463693974
20645464 45 17822001060127857073
20653085 51 18341890758498826045
20715346 28 17967812781781451525
21130352 189 18408600336199998988
23402539 116 13685721767939139785
3248919 1 17418379094767390927
369184 2 18410012160970091311
5084963 1 17989197140543755943
63268167 104 18201156636865160184
8030462 33 15625953040090816167

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.52
1.44
0.93
0.38
0.49
0
0.4
-0.45
-1.65
-0.08
0.55
-0.03
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
439.401

>  <PUBCHEM_SHAPE_VOLUME>
125.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
