6393846
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.9193    0.8613    0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -0.2998   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -0.0138    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -0.1020    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.4240    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745   -0.4529   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    1.2209    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -1.1659    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    1.3048   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046   -1.0820    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711    0.1534   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661   -0.0048    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8577   -1.1017   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119   -0.8144    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    0.2985   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244   -0.3429   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965   -1.4437   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    2.1260    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -2.1349    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    2.2666   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -1.9785    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251    0.2188   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    1.1770   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 23  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6393846

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 -0.15
12 0.15
18 0.15
19 0.15
2 -0.28
20 0.15
21 0.15
22 0.15
23 0.4
3 0.03
4 -0.18
5 0.42
6 0.14
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 6 hydrophobe
6 3 7 8 9 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>
00618FF600000002

>  <PUBCHEM_MMFF94_ENERGY>
28.3985

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 17060625499138185822
11062470 55 18413669114736669186
12138202 97 18272640221672416111
12716758 59 18338243643679370971
12897270 3 18413392016310573103
12932764 1 18335432218327598018
13024252 1 17458346338595592811
14325111 11 18336263461902839306
15219456 202 17988649553567059198
15310529 11 16486975033856567429
15775835 57 17968376741047100905
16945 1 18334587823604616299
20201158 50 17989488502371723119
20279233 1 17988927751473231983
20645464 45 18273497857964089787
20645477 70 16773239453126554693
20653085 51 15357698604378251031
20871998 184 18270966846711610463
21061003 4 17060061483631870707
23402539 116 18339630192308515885
23557571 272 18342749532365944365
23559900 14 18340199692688658106
29004967 10 16845291622626165803
3248919 1 17632580396687317970
369184 2 18409167688484089315
57812782 119 18412542098444304142
6333449 129 18412542111260614833

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.85
1.24
0.95
3.02
0.11
-0.33
0.53
-0.06
-0.7
0.03
0.41
-0.1
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
449.394

>  <PUBCHEM_SHAPE_VOLUME>
128.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
