79990
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.8713    2.0873   -0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -0.0380    0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249   -0.7545   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908   -1.0162   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    0.5573   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    0.8022   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -1.8212   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -0.2648    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -1.5764   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    0.0872    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110    3.1199   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -1.1828    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241   -1.9603    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883   -1.1243   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    1.3657   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -2.8474   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810   -2.4531    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    1.0048   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7554   -0.2436    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    0.3221    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    3.1026   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728    3.0981    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249    4.0743   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -1.7767    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -1.7816   -0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -0.8173    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79990

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
11 0.28
12 0.28
15 0.15
16 0.15
17 0.15
2 -0.36
3 -0.14
4 0.14
5 -0.15
6 0.08
7 -0.15
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
6 3 5 6 7 8 9 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>
0001387600000007

>  <PUBCHEM_MMFF94_ENERGY>
48.187

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413110584362948987
108231 29 18261682570252266107
11680986 33 17905327677724835987
12032990 46 18410581694665772407
13380535 21 17837786529608784030
13380535 76 17690833467519436244
14614273 12 18044368323132814045
16945 1 18337117786701206278
193761 8 17762056536516650655
20510252 161 18341891840798774008
20871998 184 18200873976503635430
20871998 22 18342188742955399663
21040471 1 17401208872037603068
21501502 16 17977666411858807698
22802520 49 17842004277862070326
23402539 116 18343007896292752302
23402655 69 18195790896585686861
241688 4 18411422773895041209
2748010 2 18339923701593750701
3071541 12 18050854617319430941
3071541 158 18260826059389547813
3250762 1 17766285266806036486
537710 114 18262808487512901716
53812654 25 18341613779899154854
7364860 26 17980483678302514001
81228 2 18192728759979081937

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.61
2.58
0.63
0.58
2.42
0
-1.94
0.54
-0.27
-0.11
0.1
-0.02
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
479.27

>  <PUBCHEM_SHAPE_VOLUME>
138.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
