205986
 OpenBabel05082101313D

 23 22  0  0  1  0  0  0  0  0999 V2000
    2.9591    0.9466   -0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135    0.9784   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    0.5738    0.4615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7777    0.6428   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -0.4744   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -0.1487   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -0.9129    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324    0.2047    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -1.8104   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    0.5419   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    2.0635   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    1.0920    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553    1.1160    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086   -1.5599   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268   -0.1522   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -0.5936   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -1.2672    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732   -0.1274    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -0.0603    1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    1.2973    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    0.6333   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178   -2.8714   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -1.5187   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  1  0  0  0
  4  6  2  3  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
205986

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
30
21
22
27
13
7
12
29
18
15
25
4
5
26
8
23
3
24
16
14
17
6
10
28
9
1
20
19
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
13 0.15
16 0.15
17 0.15
2 0.14
21 0.4
22 0.15
23 0.15
3 0.42
4 -0.29
5 0.14
6 -0.29
7 -0.29
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 8 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000324A200000015

>  <PUBCHEM_MMFF94_ENERGY>
9.3717

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18114456859602359484
12932764 1 17846490444159144149
14390081 3 11312054348952856771
15775835 57 17917998282456771059
201361 129 18130516279098070240
20201158 50 17822006527763623867
20279233 1 17312816087528718243
20645477 70 18335969875435294015
20711978 78 18271509910786635694
20711985 344 17316465211612328133
20871998 22 18125723383601415214
23235685 24 18334851774882715664
23552333 60 18271806796116488922
23552423 10 18188486856982717071
29004967 10 18040992951368969205
3248919 1 17676203580933878429

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.07
1.38
0.93
2.77
0.42
0.07
0.34
0.88
-1.1
-0.11
0.36
0.02
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
328.337

>  <PUBCHEM_SHAPE_VOLUME>
114.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
