161676
 OpenBabel05082101313D

 28 30  0  0  1  0  0  0  0  0999 V2000
    2.7418    0.9691   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    0.0606    0.9597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4409   -1.2111    0.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9126    1.1550    0.2718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4872   -0.6916   -0.8492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9652    0.7054   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    0.1575    0.9246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3848    0.9392    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734   -0.3421   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -1.7207   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -1.2354    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    1.2141    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739   -0.0607    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -1.9781    0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    2.1774    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549   -1.3535   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    0.7026   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    1.2897   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    0.3950    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    1.7769    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123    0.8322    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -1.1421    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991   -0.1341   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -1.3131   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -2.8116   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   -1.8914    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -1.2679    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700    2.2561    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  1  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  6  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
161676

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
12 0.45
28 0.06
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
0002778C00000002

>  <PUBCHEM_MMFF94_ENERGY>
42.7488

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.283

>  <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 17822283527500502266
12423570 1 12245196715771288698
12696612 119 18264487295586471170
12808571 1 18341905085950374328
12897270 3 18339639044077948092
13024252 1 14346620756573982436
15775835 57 18188492488091329436
16945 1 18201711899148628091
21040471 1 18272358798003275658
21501502 16 18411702054291325315
23235685 24 18409727400000663728
23419403 2 12472304334571269359
23552423 10 18339356349446855699
2748010 2 16901304868129510063
369184 2 15791718728809188697
5084963 1 18262782000175157138
528886 8 18412261769923200800
68250623 7 18201167537887646779
8030462 33 18059563685735029101

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.48
1.58
1.08
0.07
0.26
-0.1
-0.6
-0.13
-0.47
-0.11
-0.04
-0.12
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
525.286

>  <PUBCHEM_SHAPE_VOLUME>
137.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
