61523
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.3225    0.5279    0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -1.0691    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    0.4093   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -1.2478    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    0.5887   -1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960   -0.5219    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -0.0718   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    0.7934    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896   -1.1804   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440    1.4654    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -0.5083   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502    0.8146   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -1.6282    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -1.5160   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394    0.9513   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    0.8794    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -0.8911    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -2.3164    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    0.1755   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492    1.6635   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    0.1082   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -1.1527   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186    1.3092    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -2.2098   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    2.4947    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286   -1.0148   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330    1.3377   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340    0.1043    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  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  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61523

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
14
24
18
23
16
33
4
3
35
36
6
13
12
8
7
22
19
30
31
2
34
26
28
20
17
27
5
9
11
10
32
21
25
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
12 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
4 0.14
6 -0.14
7 0.28
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
4 2 3 4 5 hydrophobe
6 6 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000F0530000000E

>  <PUBCHEM_MMFF94_ENERGY>
22.1834

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12119455 92 16226037895155460175
12162725 195 18334862748640214740
12251169 10 8142083169642708823
124424 183 15647048274639837028
12897270 3 18059856177287094751
13024252 1 17967820474600687051
14577589 140 10015591588433858691
14897335 6 18335419041194055402
15775835 57 18334578997299273069
18186145 218 18187653448944717446
19107657 47 16515398577707892700
200 152 15267065826540741900
20281407 28 11671785940161996966
20281475 54 11095887051380525780
20300324 65 18201717375100042261
20361792 2 12751232580163559251
20645464 45 14851607657045967075
20645476 183 18410566276339679191
20645477 56 18202009797964480993
20711985 344 14763514699461013499
20871999 31 17775271782231016015
21119208 17 18272933812540787621
21524375 3 18113056038622654579
22169311 14 13984383283675387396
22485316 2 12607407671731513926
23402539 116 18343012315655532574
23552423 10 18124309407606413379
23557571 272 17632576080181842963
23559900 14 17989204829205141778
305870 269 17749668476392646267
42627469 27 18041003925115684680
528716 315 18201722859952607831
57812782 119 17846781827720144396
74978 22 17677341648551486388
83771 10 12535628271283744303

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
7.22
1.36
1.03
5.8
0.06
0.01
-1.85
1.3
-0.69
-0.14
0.06
-0.01
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
480.321

>  <PUBCHEM_SHAPE_VOLUME>
142.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
