5281443
  -OEChem-06032503003D

 54 56  0     1  0  0  0  0  0999 V2000
    0.2366    2.6703    2.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -0.2616   -0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -2.0822   -1.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    1.3691   -1.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376   -4.1399   -1.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188    0.5598    0.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915    0.1027   -2.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    1.7076    1.4155 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1500    1.6296    1.9909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3625    0.8627    1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    2.1308    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812   -0.4778    1.2279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5062    2.3658    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -1.3905    1.1793 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8471    1.2163    0.1261 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6387   -1.1014    0.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0171   -0.2442    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032   -2.8057    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.2177    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -3.1319   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955   -0.5836    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -3.7139    1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801    0.4913   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    0.7568   -2.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556    1.2278   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    1.0009   -3.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    0.6481   -2.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873    2.4108   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    0.8728    2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    1.4764    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428    0.6261    3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644    2.2295    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    3.1391    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431   -1.0114    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384    3.1267   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    1.6632   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612    2.9000    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -1.3438    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301    1.6120   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -0.1448   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -2.2199    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    0.0254    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1475   -0.3896    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879   -1.6345    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -3.4578    2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -4.7270    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    2.0330   -3.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617    0.3034   -3.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    0.8494   -4.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566    0.5704   -2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -0.3530   -2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    1.2586   -3.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766    2.9981   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255    2.8307   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 20  2  0  0  0  0
  6 23  2  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281443

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
16
3
15
13
6
14
9
2
5
17
10
7
11
12
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.3
10 0.09
11 0.09
12 0.28
13 0.09
14 0.14
15 0.42
16 0.42
17 -0.28
18 -0.12
19 -0.29
2 -0.43
20 0.71
21 0.14
22 -0.3
23 0.71
24 0.66
25 -0.12
26 0.06
27 0.14
28 -0.3
29 0.1
3 -0.43
4 -0.43
41 0.15
45 0.15
46 0.15
5 -0.57
53 0.15
54 0.15
6 -0.57
7 -0.57
8 -0.04
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 3 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
005096A300000001

> <PUBCHEM_MMFF94_ENERGY>
70.2153

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18118432646604139281
10675989 125 18199465455028442673
10906281 52 17775012327325473976
11370993 70 18261941956122541372
11578080 2 18191302882962480084
12156800 1 17468453250893641781
12422481 6 16958971053414313312
12539773 59 15957039257136610085
13140716 1 18269559502066687890
13149001 5 18128814316623367809
133893 2 17684955512780725578
13681431 1 17762600803826551667
16945 1 18335434447658205130
20600515 1 18272934933933979696
22889148 1 18194136328151961951
22907989 373 18046931517050236399
23419403 2 17555472964929336784
238 59 18123155036292391317
2748010 2 17985276415339085962
35225 105 18267041607068927711
469060 322 16958761450383137600
513532 50 16697753603831180013
70251023 43 17481988931043596167
81228 2 17615108319836156979

> <PUBCHEM_SHAPE_MULTIPOLES>
535.14
5.84
3.92
2.74
0.95
4.3
-1.29
-3.18
-1.54
1.39
0.21
-0.54
-1.44
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1123.9

> <PUBCHEM_SHAPE_VOLUME>
299.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$