53301251
  -OEChem-05142409373D

 51 54  0     1  0  0  0  0  0999 V2000
    2.1348   -2.0925    0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -2.1782    2.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039   -0.2026   -2.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4428    1.0445   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115    3.9580   -0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -1.4730   -1.5788 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.8345    0.8639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4577   -1.5430   -0.3794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0837   -0.5603    1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011   -0.8623   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    0.4341    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580   -0.3179    0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011   -1.7754    1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    0.6662   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -0.3597   -1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651   -0.7741   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742    0.3180    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    1.3957    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -2.6119   -2.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    1.8555   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416    0.4193   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889   -0.1220   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    2.5749    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    2.8092   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -2.9858    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -3.2370    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7434    1.5740    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    4.8806    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -2.6035   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720   -1.4355    2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    0.2949    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135   -1.1969   -2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    0.7063    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    1.2341    2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -2.7761   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366   -2.4530   -3.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -3.4977   -1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    2.0480   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744   -0.0419   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078    3.2608    1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -3.9317    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.5361    2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488   -3.6683   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629   -2.2970   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -3.9183    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8097    0.7827    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388    2.3623    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7331    2.0381    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    5.2636    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    4.4502    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    5.7362    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 25  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  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 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 16 22  2  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 23  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 24  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301251

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 -0.14
11 -0.14
12 -0.14
13 0.66
14 0.09
15 0.54
16 -0.15
17 -0.15
18 -0.15
19 0.3
2 -0.57
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 0.08
25 0.28
27 0.28
28 0.28
3 -0.57
32 0.15
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
5 -0.36
6 -0.66
7 0.2
8 0.44
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 7 8 9 10 12 rings
6 10 12 16 17 21 22 rings
6 11 14 18 20 23 24 rings
6 6 7 8 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
032D500300000001

> <PUBCHEM_MMFF94_ENERGY>
101.7034

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.902

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17246726689492302609
10948715 1 18196373842883321541
11578080 2 17606715566854852723
11582403 64 18126005103269624204
11640471 11 18122883576857615853
12173636 292 17541655462606353576
12788726 201 17324623502233738250
12930653 34 17971477557248225139
13134695 92 18263075526867101430
133893 2 17537673967798908602
13590594 115 18120935010262146937
14713325 29 17266388328097533390
14955137 171 18264496074579401859
15163728 17 18045794638885959380
15238133 3 17975148543511611737
15463212 79 17693644227473343536
16945 1 18188756297593244970
17980427 23 17559649811902360803
17980427 26 18266167504368272508
1813 80 18125721188635918982
20600515 1 18126567821115768802
21304303 282 17476613834926970628
21330990 113 17272278047201106358
21756936 100 17758675937983822816
23419403 2 17824800301042254398
23559900 14 16660934275394724267
238 59 17773341082192998061
376196 1 17914058856685841144
394222 165 18340483473382097681
474 4 18263072370456776041
5895379 119 17700703852523015353
6086070 43 18118671125154250293
9981440 41 17976814612348516512

> <PUBCHEM_SHAPE_MULTIPOLES>
541.9
7.58
4.46
2.34
11.37
3.97
0.63
3.31
-1.27
-8.07
-0.54
-0.49
-1.36
-1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1192.788

> <PUBCHEM_SHAPE_VOLUME>
293.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$