99870
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
    3.4211    0.8443   -0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911    0.4378    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -0.5766   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    0.1168    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643   -0.4029   -0.0111 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9052    1.8763    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.3308    1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -1.5151   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    1.0972   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -1.1345    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    0.8063   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920   -1.4254    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -0.4550   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.5006   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -1.6023   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -0.4273    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264    2.6233    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235    2.0132   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    2.1650    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    0.9209    2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -0.7021    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    0.7096    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -2.5004   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   -1.4928   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403   -1.3836   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255    2.0857   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314   -1.9027    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655    0.9236   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    1.5600   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911   -2.4069    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626   -0.6817   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  1  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
99870

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 0.14
26 0.15
27 0.15
28 0.4
29 0.15
30 0.15
31 0.15
4 -0.14
5 0.28
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 6 7 hydrophobe
6 4 9 10 11 12 13 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>
0001861E00000002

>  <PUBCHEM_MMFF94_ENERGY>
47.1339

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 14979955882544197920
10465860 71 18261397728163204268
11769659 78 18201998845592037470
12032990 46 18412548703745465231
12186901 62 17822291250099574743
12251169 10 11743831465347130314
12716758 59 18260547805400633259
12932764 1 17313650612554036029
13296908 3 18413109450686579846
13705890 14 18411981369046990694
14648413 74 18337668749379954921
14911166 2 18335412435998337725
14993402 34 17313099744322506671
15219456 202 18341044237165743769
15775835 57 17240756251396581469
16945 1 18189035573984251121
18186145 218 16950286204371238718
200 152 17917993833081908702
20201158 50 18343585113963994039
20281407 28 18131632300448178402
20281475 54 18202568401316085623
20361792 2 16415477151271845704
20645476 183 16877655773703206459
20645477 70 18272652324864246318
20671657 53 18271535212708073052
20711985 327 15051732001584199624
20871999 31 18333453123019666663
22485316 2 18060414729056939438
22802520 49 18189622807360919833
23402539 116 18336253549049807076
23403322 49 18199190594480150350
23552423 10 17895750832952607921
23559900 14 18338792313541779362
2748010 2 18116984692953858921
3286 77 17274813714503888271
5084963 1 18272083933403057755
7364860 26 18196649824597289233
8030462 33 17095506418992194291
81228 2 16915116009964397576
93112 12 18334014982083108166

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
6.26
1.59
1.06
1.56
0.1
0.49
-1.94
-1.98
0.19
-0.13
0.21
0.09
0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
530.002

>  <PUBCHEM_SHAPE_VOLUME>
154.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
