527268
 OpenBabel05082101313D

 31 31  0  0  0  0  0  0  0  0999 V2000
    2.0366   -0.9534   -0.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -0.8336   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021   -0.1412   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -0.8723   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495   -0.3443   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   -0.7144    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032   -0.2245   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    1.2377    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685    1.1543   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    1.8855    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    1.8646   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136   -0.9325    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856   -1.1258   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -1.9065   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -1.9476   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    0.7057   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699   -0.9377   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -0.4422   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065   -1.0786    2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626   -1.3115    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199    0.3208    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    1.8268    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    2.9600    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    1.4032   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488    2.8822   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    1.9658    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -0.0639    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -1.7947    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -1.1826    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -2.0460   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337   -0.3032   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
527268

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
10
9
8
2
6
4
11
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 -0.15
11 0.14
12 0.28
15 0.15
2 0.14
22 0.15
23 0.15
3 -0.14
4 -0.15
7 0.08
8 -0.15
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00080BA40000000A

>  <PUBCHEM_MMFF94_ENERGY>
42.2291

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410575093490403531
10219947 1 18272366486047541350
11543360 7 15864364561694772222
12032990 46 18409452483428471090
12251169 10 18130796641815303643
124424 183 18260543412134567935
13296908 3 18113899407370366971
13296909 8 16845291601457174379
13571099 22 18336819892280567125
14252887 29 18272658917871231738
14943859 89 9151165463634560670
15219456 202 18187361086294249325
15536298 74 18272087232080638632
16945 1 18342463629335967367
18186145 218 17531240673629841669
19026448 4 17313100899431247781
200 152 18131339804975536271
20201158 50 18408319969277455719
20645477 70 18409721894037382311
20671657 53 18333731291029808292
20711985 327 17989487428598159584
20711985 344 17897149252713798301
20871998 184 18057883554689998902
20871998 22 18199762361927226438
21501502 16 18412549799046891961
21501925 9 18412255143062943648
23402539 116 18271515412418475062
23463225 33 18411983585007645708
23557571 272 13758080709947052171
23559900 14 18113332008200176762
2748010 2 18410848850242565453
53812654 25 17703500099206383479
63268167 104 18270116958645959137
7364860 26 18270960267069580792
77492 1 17560526213196249301
81228 2 18122915221939555345
81539 233 17970907989072142020
8809292 202 18114468941371971011

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
6.69
1.78
0.91
1.11
0.87
0.08
-3.31
0.19
1
0.09
-0.78
-0.16
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
528.12

>  <PUBCHEM_SHAPE_VOLUME>
155.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
