16537
 OpenBabel05082101303D

 31 31  0  0  1  0  0  0  0  0999 V2000
   -2.3172   -0.4193   -0.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -1.6738    1.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    0.1245    0.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5467    0.6467   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -0.4695   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351    1.2402    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965   -1.0427   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -0.1587    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    0.8790    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917    1.7881   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475    1.0997    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809   -0.5056    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -1.5087    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -0.6669    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    0.2951   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -1.2646   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    1.4662    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    2.1731    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   -1.2175   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -2.0185   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    1.5059    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011    2.6933   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    2.0820   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    1.4912   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3354    1.1293    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468    0.4702    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292    2.1097    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -1.5261    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166    0.1661    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   -0.4399   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744   -2.2536   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  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
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16537

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
12 0.14
13 0.66
2 -0.57
21 0.15
31 0.06
4 0.28
6 0.14
7 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 10 11 hydrophobe
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000409900000003

>  <PUBCHEM_MMFF94_ENERGY>
32.8386

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 17917435353899279130
12032990 46 18060424603819749262
12138202 97 18116417159811514309
12251169 10 18201446869417077689
12382932 28 17917717842403667930
12423570 1 12150572204188207349
124424 183 18269542863273445270
12500047 106 18042955493920161596
12696612 119 18060145374583491472
12716758 59 18189893110874537756
12932764 1 18040998397714489816
13024252 1 15936412217378622837
14289901 80 17821444664917119168
15309172 13 17346600798268628334
15653759 3 18412543210883012506
15775835 57 18187926110389703739
15906896 17 16515963645576225509
16945 1 18187650158841246916
17844478 74 18341333383027696556
18175812 5 18341326781573363492
18534176 82 18334565811554554197
200 152 17417795262867501981
20201158 50 18343862199510352414
20645464 45 18270403784835350989
20711985 344 18187348927321014029
20715346 28 18201140136070222960
21061003 4 17917997199966886840
21501502 16 18339932609377261832
22721475 48 18340495567894172507
23402539 116 18261659390693376565
23559900 14 18266449911880595034
25 1 17839733769039344973
2748010 2 17845378760662363654
3248919 1 18272366451888185020
369184 2 18335699408032104965
5084963 1 18410848893281668620
528886 8 17560231414882969800
81228 2 18260268542875730149
8809292 202 18410858724593632634

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.15
1.66
1.17
3.91
0.05
0.09
1.04
-0.7
-1
-0.08
-0.46
-0.11
0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
513.091

>  <PUBCHEM_SHAPE_VOLUME>
149.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
