54712470
  -OEChem-04192419433D

 38 40  0     0  0  0  0  0  0999 V2000
   -0.6901    2.0295    1.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362   -2.4310    0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -1.5727   -0.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -0.2203    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -0.2148    1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.4916   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199    0.6945    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177    0.8054    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -1.5045    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -0.0863    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -0.5967   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    1.7267    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -2.8013   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    1.0233   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -1.0766    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    1.1428   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6881    0.4451   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984    1.6041   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -0.9571   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526    0.1525   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597    2.3290   -1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -1.1307    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    0.5883    2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0405   -1.4897   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817    2.6515    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -2.5740   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -3.2465   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -3.5384   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    1.8049   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   -1.9468    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6369    0.3444   -1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187    2.4160   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341   -1.7282   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851    0.2326   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136    2.0623    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    2.5362   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788    3.2278   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760    2.1550   -2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 35  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54712470

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 -0.14
11 -0.15
12 -0.15
13 0.3
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.14
24 0.15
25 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
4 -0.12
5 0.28
6 0.12
7 0.03
8 0.05
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
6 10 14 15 16 19 20 rings
6 3 4 6 7 8 9 rings
6 6 7 11 12 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0342D89600000001

> <PUBCHEM_MMFF94_ENERGY>
61.2577

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
11595378 159 8358261444824478982
11640471 11 18187088390125125396
11796584 16 14189566426059093653
12173636 292 18337665433612299151
12236239 1 18261103050604887826
12363563 72 16056886831657513584
12788726 201 17917163714134523848
12892183 10 9727639397092278476
13544653 18 12535347891550067888
13583140 156 17313392201240462651
14115302 16 18343577430552006778
14251757 5 18195246843834785471
14790565 3 17987244322574281313
15342168 16 16950573232535045636
15420108 30 16973086489550294872
15475509 35 11742682553670466957
16752209 62 18201995491338487683
1813 80 17392172063680037194
18186145 218 17458060469535054992
18335252 114 17896868877311818277
19862831 5 18341894086628891120
20645476 183 18334572438868699595
20871999 31 18271807968452675779
21033648 29 14996278106920436357
21475661 188 15647041651895355933
22079108 93 16805329907201543833
22182313 1 17842546624646304867
22907989 373 18057905703562219437
23227448 37 17749678488129971245
23366157 5 17905044755861663155
23402539 116 18130781214197882680
23402655 69 18333455356946063868
23557571 272 17916291909151168714
23559900 14 17988918999063145056
2748010 2 17622697114863171091
3004659 81 18341047428827520038
3082319 5 18410578418079946554
33382 64 13541882682142083845
463206 1 16917065538512112198
474 4 17967532358934584730
4990 188 17060046039282934249
6034566 193 16736386254563374092
633830 44 17603302669887961258
6442390 28 14707220915394417184
9709674 26 17702082867546978601
9981440 41 17684651322460874296

> <PUBCHEM_SHAPE_MULTIPOLES>
415.45
9.33
2.42
1.47
1.33
0.51
-0.05
-2.96
4.13
-0.35
0.63
0.52
-0.37
-1.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
908.828

> <PUBCHEM_SHAPE_VOLUME>
224.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$