6129
 OpenBabel05082101303D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.4275   -0.2261   -1.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -1.8339    0.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    0.1689    0.1016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -0.1245   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    0.6633    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    0.4930   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004    2.0453    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248   -1.5063   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    0.0461    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521    1.8675   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864    2.6421    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -2.1029   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774   -1.3282    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114   -0.7351   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829   -0.0692    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985    2.6703    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425   -2.1431   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311    0.6321    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873    2.3485   -0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    3.7124    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -3.1722   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2225   -1.7931    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    1.0335   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251    0.8393    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970   -0.2873    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426   -0.9079    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6129

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
12
11
15
13
10
14
16
7
17
5
8
18
4
3
20
19
2
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.78
15 0.3
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.37
3 -0.73
6 0.08
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
6 4 5 6 7 10 11 rings
6 4 5 8 9 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000017F10000000C

>  <PUBCHEM_MMFF94_ENERGY>
53.336

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335993072558563827
11132069 177 18342459231310516138
12202030 40 16590007167819174171
12251169 10 18341892991670680448
12382932 28 18412546500574863978
12553582 1 18338250361098055255
13140716 1 18267875063005675275
14420673 8 17761766266365569698
15076042 46 18194965132264906550
15375462 189 18186803616423802826
16945 1 18339941337093445477
17804303 29 17908150880241152454
20388701 513 18413110532786093516
20510252 161 18129102221240194577
20871998 184 18272933791092409439
21501502 16 18123761008859285541
21501925 9 18341051934015994503
21650355 55 18410285917505618272
22112679 90 17486210307995069247
2297311 6 18342752810211910014
232386 152 18336837488466283862
2334 1 17980208800669642885
23388829 49 18339360871909924237
23402539 116 18272640239184490711
23419403 2 18049973835549375469
23463225 33 18338242681627717845
23552423 10 17905057198259879549
23559900 14 18270408170566744398
2748010 2 17762642602511326637
34934 24 18409442579355056363
53812654 25 18271250529184934109
5902787 121 18191308379982120027
7097593 13 17828470385241709666
7364860 26 17982174723017731713
81228 2 18267039279275650289
90316 7 18335701602824171048

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.97
5.66
2.48
0.86
4.8
0.9
0
-2.24
2.06
-1.13
0.02
0.3
-0.01
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
630.878

>  <PUBCHEM_SHAPE_VOLUME>
159.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
