5354883
 OpenBabel05082101313D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.9696   -0.0832    0.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683   -0.5803   -1.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -0.0416    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    0.0429    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    1.1171   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -1.2827    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834    1.0746   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    1.0345   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611   -1.3652    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    1.1230    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077   -0.2066   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756   -0.8325    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -0.8228    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421    2.1060   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -2.1973    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687    1.9413   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    1.3143   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    1.9523    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550    1.9368   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559   -2.3315    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9837   -0.2707   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052   -1.7326    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5354883

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
12
9
5
11
3
2
10
4
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.42
11 -0.15
12 0.66
13 0.15
14 0.15
15 0.15
16 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.06
3 0.03
4 -0.18
5 -0.15
6 -0.15
7 -0.29
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 5 6 8 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0051B58300000006

>  <PUBCHEM_MMFF94_ENERGY>
28.7194

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18334590027033674324
10751810 167 18186525397132321114
11543360 7 15140963997270626523
12032990 46 18410294752485272731
12186901 62 18040711438117185981
124424 183 17917707994012249897
12932764 1 17313370236609035168
13296908 3 18342454872135040592
14144814 61 18260822700508630017
14252887 29 17274825727775419606
14325111 11 18409163350504018185
14993402 34 17095240336835472015
177051 138 18272087227331782730
17804303 29 18411139142923959809
17834072 33 18339082691869689276
17834072 8 18409443657418286749
17834074 16 18412263938924143022
18186145 218 17967806176000567233
1986462 14 18408040706271842407
200 152 17346874555399864117
20279233 1 18201718462032814154
20645477 70 18202565085949337174
22485316 2 18409445878253962602
23402539 116 18131342000120900197
23403322 49 18271529706401977894
23559900 14 18343013411426392752
57812782 119 18201996638010417776
58051976 100 18408039632662153607
7364860 26 18267586999597274068
93112 12 18335420192297875780
9709674 26 18265614466856660370

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.16
1.41
0.73
5.17
0.03
0.04
1.72
1.14
-0.47
0.02
0.34
0.04
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
480.14

>  <PUBCHEM_SHAPE_VOLUME>
135.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
