5282253
  -OEChem-04252423293D

 43 43  0     1  0  0  0  0  0999 V2000
    3.8956    2.3725   -0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    2.6785    1.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -0.9053   -2.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    0.6837   -2.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7932    1.7891    0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567   -0.4635    0.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    0.0446    2.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -0.0503    0.0021 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8428   -0.7068    1.0566 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9575    0.4505    0.8274 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8218   -1.1110    2.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -0.9928   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -1.8262    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522    1.9412    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -3.1839    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528   -0.2909   -2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884   -1.7101    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -0.4934   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136   -0.4861   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015    0.7192   -0.7154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7030    0.9537   -2.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026    0.5872    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.7855   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    0.0858    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    0.0239    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -1.9882    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -1.2801    3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    0.7892    2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862   -1.8392   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056   -1.3962   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -3.4946    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -3.9498    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -3.2456    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -2.6211   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    3.3506   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    0.4493    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899   -0.4718   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603   -1.4378   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6416    1.6098   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629    1.0850   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3027    0.1073   -2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322    1.8488   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5596    1.7002    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 35  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  2  0  0  0  0
  5 22  1  0  0  0  0
  5 43  1  0  0  0  0
  6 22  2  0  0  0  0
  7 10  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 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282253

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
33
16
39
18
21
38
34
22
46
47
31
59
53
32
50
49
58
36
7
48
40
2
27
42
5
25
10
12
43
9
55
15
56
19
45
13
41
6
51
8
35
20
44
24
23
29
17
4
14
30
37
28
26
54
11
57
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.65
10 0.33
11 0.27
12 0.06
13 -0.28
14 0.66
15 0.14
16 0.66
17 -0.15
18 -0.15
19 -0.29
2 -0.57
20 0.2
22 0.66
28 0.36
3 -0.65
34 0.15
35 0.5
36 0.15
37 0.5
38 0.15
4 -0.57
43 0.5
5 -0.65
6 -0.57
7 -0.9
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 1 2 14 anion
3 3 4 16 anion
3 5 6 22 anion
5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
005099CD00000001

> <PUBCHEM_MMFF94_ENERGY>
43.1819

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.219

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409443700589518485
10670039 82 18261681354897899381
11578080 2 18193009329587949820
11720765 8 17631739244986463156
11796584 16 12895069643859460613
12403259 118 16805590461587591693
12596602 18 14273462478978552493
12969540 37 13225245872792940232
14251751 18 14979952528375076975
14341114 328 15719397260823658677
15163728 17 18192717975896606356
15183329 4 12607415373641863835
17844677 252 17917718989787702753
18186145 218 18201997716490515663
19377110 9 16950849214886998475
19752476 56 18202278121556243737
20567600 9 18265061249494226069
20626108 58 13901911081145000222
20645477 70 15626222416445659367
20723712 36 16588291835507028148
21503847 285 18202284667518834857
21864079 5 18270670979631722273
22224240 67 12108368008986572198
23557571 272 18124318460748464683
23559900 14 17917991676575978414
238 59 16701462423875206894
2838139 119 17840012272278729048
3004659 81 12895074033068019857
3009799 131 17917721167352342790
312425 83 17418091023048240661
38570 142 16226916430969240838
46194498 28 17560810904750479037
5104073 3 14273738409395188101
5281201 14 17561083592540339777
59682541 52 15913043176147142509
633830 44 18202559567127202239
7808743 9 17970351644430106484
960060 61 15554446310279691677

> <PUBCHEM_SHAPE_MULTIPOLES>
412.55
11.36
2.49
2.23
19.49
0.71
-0.57
-6.6
-0.56
-1.26
0.48
-2.82
-0.89
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
837.384

> <PUBCHEM_SHAPE_VOLUME>
240.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$