281254
 OpenBabel05082101313D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.5485   -0.6324   -0.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674    0.0370    0.9027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    1.2858    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    0.3534   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    1.5219    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477    0.0899   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   -0.9832    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    0.9249   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911    0.2452    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -1.2271    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    0.6810   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -0.3950    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039   -1.9013   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    0.8624    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824    2.2540    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    0.7455   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244   -0.6515   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    2.1805    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    2.0232   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -1.6362    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    1.7663   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -2.0642    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209    1.3292   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781   -0.5845    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615   -2.4195    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -1.7700   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764   -2.5025   -1.5361 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  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
281254

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
45
53
6
10
18
31
52
51
47
43
21
7
39
35
41
29
49
36
23
50
12
11
33
26
14
44
19
42
16
30
9
22
24
17
46
40
2
20
13
34
28
38
32
27
25
37
15
4
8
3
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.28
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
4 0.14
5 0.06
6 -0.14
7 -0.15
8 -0.15
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 6 7 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00044AA60000002D

>  <PUBCHEM_MMFF94_ENERGY>
31.7425

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18335410262497238856
10465860 71 17313117336118109198
10608611 8 18335978748589839901
10751810 167 16950288398962422269
10922523 26 18335700559151957725
12032990 46 18334862727260258597
124424 183 18411975875694414617
12616999 72 18335714857662341988
12932764 1 17346597508044221357
13296908 3 18412548690987092518
14144814 61 16272212998133453269
14252887 29 18343584032169948354
15219456 202 18411420613668844421
15375358 24 18411973676681448880
15653759 3 18333450958398457593
17834074 16 18335422369899191819
18186145 218 18260547779799790333
19049666 15 18338794494567540157
19107657 162 18261117417064861811
19422 9 15502377820180471257
1986462 14 17821443569441670861
200 152 17846771932410854765
20201158 50 18411699881064143306
20279233 1 18410855473108119686
20281407 28 18335991921011410871
20645464 45 18408885153082940663
20645477 70 18059288764810022894
22485316 2 17894905248175668840
23048698 100 16415479354758698082
23557571 272 17821726126787538244
23559900 14 18335139739934903438
474 4 16198438048975110216
57812782 119 18410291423811843205
581208 293 18201435908876822486
69090 78 18341326782048344487
7364860 26 17971483045942506020
77492 1 16200432481115382789
9709674 26 18335706086727732595

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.91
1.57
0.94
0.92
0.29
0
1.5
-0.45
0.76
0.07
0.06
0.1
1.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
515.861

>  <PUBCHEM_SHAPE_VOLUME>
149.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
