62911
 OpenBabel05082101303D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -3.8512   -1.0855   -0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    0.3055   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    0.0976    0.4781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1893    1.1350   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    0.4355   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067    1.4386    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -0.6614    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    1.1900   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -0.9505   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399    0.5431    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -1.5973    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884   -0.8504    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -0.6463   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781    0.8606   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -0.5038    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160    2.1384   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    1.2728   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568    1.3073    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402    1.9259    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559    2.1218    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   -0.8473    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    2.2756   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -1.5811   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593    1.1245    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -2.6826    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461   -1.3541    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62911

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
11
5
18
17
15
9
3
19
16
4
14
12
21
6
10
7
13
8
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 -0.15
12 -0.15
21 0.06
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.06
4 0.14
5 -0.14
7 0.45
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
6 5 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0000F5BF0000000B

>  <PUBCHEM_MMFF94_ENERGY>
28.2551

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18187365475581981876
11031198 65 11167949081797897485
11471102 22 18407758131962813042
11715629 250 9583231695910808451
12251169 10 18342454859139427246
12696612 119 18341336612991010660
12897270 3 11098150975601862512
12932764 1 17968664787360476818
13549 16 11819256854852817027
13764800 53 15625676998601098369
15501101 241 18334296474355842924
15775835 57 16558745724073757138
16945 1 18341884208567964404
17834072 14 17968085448028119071
200 152 18271512161608007127
20201158 50 17894348890865275579
20279233 1 16877661279254823744
20281407 28 17822576005993403886
20361792 2 16877955922738452949
20653085 51 9295282850654414429
20711985 344 16226599663776636861
20828058 19 18186519899753575767
21119208 17 11602814692395541890
21501925 9 18260826020518284559
230 275 14404905739276763248
276578 36 15267349513193664214
549884 4 9367348106740184887
57812782 119 17967526895862830371
581208 293 18261672670383959150
81228 2 16661201425912133645
81539 233 15938117697473596636
9882013 296 18409445916613191296

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.82
1.53
1.09
1.84
0.07
-0.03
1.69
1.49
-0.18
0.07
0.35
-0.27
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
487.518

>  <PUBCHEM_SHAPE_VOLUME>
140.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
