6781
  -OEChem-04242417383D

 30 30  0     0  0  0  0  0  0999 V2000
   -2.0629   -0.8513   -0.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748   -0.6827   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -0.3295    1.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -1.2814    1.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    0.9749    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    0.7967    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    2.2091   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.8527   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -0.1087    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -0.4802    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    3.2650   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759    3.0869   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -1.9491   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -1.9081    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -2.6445   -1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261   -1.9498   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    2.3604   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    1.7524   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    4.2261   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    3.9103   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628   -2.6516    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -1.5746    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -1.9604    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -2.7536   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -3.0072   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -3.4910   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -1.9480   -2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   -2.8752   -0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795   -1.8791   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -1.0984   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6781

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
6
9
18
28
4
23
11
25
5
13
14
17
3
12
19
10
22
21
27
24
26
20
8
15
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.63
11 -0.15
12 -0.15
13 0.28
14 0.28
17 0.15
18 0.15
19 0.15
2 -0.43
20 0.15
3 -0.57
4 -0.57
5 0.09
6 0.09
7 -0.15
8 -0.15
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
6 5 6 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00001A7D00000001

> <PUBCHEM_MMFF94_ENERGY>
42.1416

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17774141539980979249
116883 192 18339341033994210357
12553582 1 18335702723684184426
13083527 12 18121751045711055768
13931106 250 18051671283770479470
14817 1 14088896566963839617
15669948 3 17901386697723474834
16945 1 17975427019936706321
17539 30 18267570326032447959
20602899 9 17482257224263995755
20645476 183 16809566140492794600
20645477 70 17976240659243153623
20671657 53 18339068389133013743
20871998 184 18050015384788267681
21421566 26 18270131106205104622
21524375 3 17179960731481407912
23114952 82 17970898093213778269
23419403 2 16962037870316775948
23530152 11 16968855048535184373
23557571 272 18127394680288692546
23559900 14 17836080071359215202
23598291 2 18270688674733327947
23728640 28 17616517468014053026
25 1 17612866415547837541
257057 1 18410846672699005252
2748010 2 18334572430315714224
3060560 45 17327159452820356253
3071541 250 18336551628412288199
53812653 217 18047748204728246667
6338986 31 18410845581745741471
6992083 37 18200331926119513387
81228 2 18264757779757780465

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
5.17
4
1.13
2.71
2.09
0.15
-6.72
-1.57
-0.39
-1.56
-0.59
-0.5
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.331

> <PUBCHEM_SHAPE_VOLUME>
177

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$