53316345
  -OEChem-05112418393D

 47 48  0     1  0  0  0  0  0999 V2000
    1.0138   -2.7003   -0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    0.4998    0.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925   -1.7108    0.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -3.9453   -0.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    2.1952    0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    0.5231   -1.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326   -1.0043    1.2382 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3110   -1.6757    0.8875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3906    0.3273    0.5355 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5357   -0.8587    0.4119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9532   -2.1354    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    1.5305    1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -3.0496   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -0.2450   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    2.7754    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -2.4084    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    1.0749   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -1.1827   -2.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    3.0619   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501    3.7489    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    2.1067   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    0.5826   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    0.7595   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126    1.4656    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845    0.2647   -1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -0.8358    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -2.2349    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    0.2980   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -0.0981    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    1.7882    2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    1.2636    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216   -3.2867    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -1.7515    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726   -1.1683    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.4484   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -1.5599   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032   -0.6887   -3.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084   -2.0306   -2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715    3.9749   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108    4.0567    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108    4.6551   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    3.2954   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    0.8841    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418    2.4484    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947    1.6234    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632    0.3598   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968   -0.2508   -2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  4 13  2  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316345

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
10 0.42
11 -0.12
12 0.14
13 0.71
14 -0.28
15 -0.28
16 -0.3
17 -0.14
18 0.14
19 -0.14
2 -0.43
20 0.14
21 0.54
22 0.71
23 -0.12
24 0.14
25 -0.3
3 -0.68
32 0.15
33 0.15
34 0.4
35 0.15
39 0.15
4 -0.57
46 0.15
47 0.15
5 -0.57
6 -0.57
7 0.14
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 7 8 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
13

> <PUBCHEM_CONFORMER_ID>
032D8AF900000002

> <PUBCHEM_MMFF94_ENERGY>
79.3037

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18265604382479931237
10906281 52 18270697419371495880
1100329 8 18335413561185148618
12553582 1 18195806276446620961
12596599 1 18060144198089350741
12788726 201 18198917915512169592
13140716 1 18407763642279539546
13149001 5 18410856598342143447
15664445 248 18128822928043586309
16945 1 18193575388406765450
17492 54 18187934945190211724
18186145 218 18336272266723199597
19591789 44 18337677520161784619
20775438 99 17986651857141528063
20905425 154 17836090348445256038
22182313 1 18267320891786175770
2334 1 18265910226957621874
23402539 116 18124866872585735594
23558518 356 17613147890366617425
23559900 14 18268434702131012256
23566358 2 18268720587241855815
238 59 18263906848410936015
2748010 2 18266479743931843522
3060560 45 18335403665516961085
3323516 105 18409172138402627693
3524813 1 18047204217034260077
484989 97 18262240031717920435

> <PUBCHEM_SHAPE_MULTIPOLES>
479.27
6.19
4.46
1.51
4.48
0.4
-0.51
-1.95
-1.75
-0.75
0.7
0.12
0.33
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.041

> <PUBCHEM_SHAPE_VOLUME>
270.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$