6435876
 OpenBabel05082101313D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.3579    0.2079    1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -3.6961   -0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -0.0800    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -1.3421    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -1.4934    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -0.3976   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654    1.0917    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -0.0416   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304    0.1705   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    2.3020    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    1.1687   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482    2.3405   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    1.2112   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   -2.6347    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    1.1930    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -2.4752    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    1.1306    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507   -0.9342   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -0.1145   -2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    3.2091    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560    1.1993   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888    3.2814   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470    1.8901   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -2.5627    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766    1.7834    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435876

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.28
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.5
15 -0.01
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 0.15
24 0.06
25 0.15
3 0.03
4 -0.01
5 -0.11
6 0.09
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 1 6 9 13 15 rings
6 3 7 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062342400000005

>  <PUBCHEM_MMFF94_ENERGY>
50.0448

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409446977259266278
104564 63 17477770082940786494
11031198 65 18335987480352876021
12730499 353 18407760327123773797
13140716 1 18410854386618505312
15490181 7 18192428786826348634
15775835 57 18411702105841612429
16945 1 18338515231477641048
17357990 137 17487067652371378673
18186145 218 18341622546201887852
18219364 16 18336273413421484329
19868273 325 16824179126851605930
20510252 161 17980482591638683241
21041028 32 17762064233240216697
21524375 3 18261387909694197474
21639500 275 18337655430981379629
2334 1 18266739280062644632
23388829 49 18052812555697362986
23402539 116 17693367154632415758
23419403 2 17175798152320715218
23557571 272 17185605057459089252
23598291 2 17916014660548851743
238 59 17829288515986176709
25 1 18409170982550126805
2748010 2 18265621050988452656
305870 269 18335975445785882352
3071541 250 17979362953768076558
31174 14 18191321394344657995
350125 39 18336833116173972858
4175511 71 17764314937895302555
549884 4 18060134370851139257
63268167 104 18340484448503353129
7364860 26 18338232639857179070
81228 2 17399517217563993962

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.8
3.17
0.91
1.41
2.69
-0.08
-3.24
-0.7
-1.71
0.22
0.41
-0.19
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
644.947

>  <PUBCHEM_SHAPE_VOLUME>
162.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
