5470068
  -OEChem-05102421083D

 53 54  0     1  0  0  0  0  0999 V2000
   -2.9523   -2.9351    0.0313 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    1.9813    0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -2.9770    2.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960    1.1853   -0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    0.5875   -0.4698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9690   -0.5580    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428    1.9628    0.1955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8234   -1.9653   -0.1097 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1861   -2.9114    0.6193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6375    0.5173   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    2.3080    1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473   -2.3756    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -4.3474    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    1.2421   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -2.1925   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822    2.3590    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    0.0236   -2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -0.7583   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    2.5749   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    2.6378   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018    1.5251   -1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    0.1325   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088    2.1476    2.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903   -0.1642   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    0.6283   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194   -0.3034    1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -0.5705    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701    2.7635   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -1.9122   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    1.6024    2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    3.2824    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710   -3.0922    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -1.4607    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -4.9134    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -4.3634   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346   -4.9175    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -2.7629   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -2.6199   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193   -3.5944    2.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   -0.4531   -2.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255    0.0826   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -0.4444   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    2.7424   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    3.6045   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    2.6315    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2948    1.7337   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    1.5644   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843    2.2316    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    1.1496    2.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385    2.8889    3.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    0.5244    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293   -0.0509   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723   -1.1754    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 39  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 23  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5470068

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.19
10 -0.12
11 0.14
14 0.71
15 0.14
16 -0.28
17 -0.3
18 -0.29
19 -0.29
2 -0.43
20 0.14
21 0.14
22 -0.28
23 0.14
24 0.14
3 -0.68
39 0.4
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
5 0.14
7 0.28
8 0.19
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
5 2 5 7 10 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0053777400000001

> <PUBCHEM_MMFF94_ENERGY>
59.9295

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18337111159566869890
11370993 70 18334016094611786140
12156800 1 14108727255792966028
12539773 59 17629486285030720881
12788726 201 17685488045944392817
13140716 1 18340477958649487577
13402501 40 17836372918448658230
14114211 68 17972351488424449615
14251745 187 17764034953351241632
14787075 74 18339653316834567039
14931854 50 18340778026698002188
17093844 170 17835238230833103528
19591789 44 18266464385308413763
19930381 70 18191875530566245255
20691752 17 18339060662376110813
20764821 26 18266457787763594483
20775438 99 17626915897418060479
20905425 154 17835809968832801622
23558518 356 18192712465120879439
23559900 14 18342738563626755420
238 59 18409166601741286309
3052486 1 18263913484119590688
3380486 145 17327471718054153947
35225 105 17396666128257697046
3524813 1 16903859596777252872
4409770 3 17691404531304805556
463206 1 18341894052269328008
474 4 18335705975015975862
484989 97 18335712688440794967
59755656 215 17905317782817206927
6992083 37 16106705342355145610
81228 2 17612025276098771547

> <PUBCHEM_SHAPE_MULTIPOLES>
488.24
6.64
4.92
1.68
0.67
3.21
-0.19
-1.95
2.28
-1.39
-1.49
0.34
-0.43
0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
964.201

> <PUBCHEM_SHAPE_VOLUME>
295.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$