53382823
  -OEChem-04252412103D

 46 48  0     1  0  0  0  0  0999 V2000
    4.5003   -0.0114   -1.0554 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    2.5135   -1.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    3.3691    0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6299   -0.0484    0.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -0.0855   -0.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -2.3999   -1.2328 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -3.3578   -1.9803 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -0.0553   -0.7019 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8576    1.1710   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -1.2763   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -0.3645    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566   -1.2747   -0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711    1.0936   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -0.0759   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424   -0.3227    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -0.6891    1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    2.4810   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684    0.7804   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -0.9226    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822   -2.4273   -1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -0.6054    1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -0.9719    2.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805   -0.9301    2.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244    0.7898   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339   -0.9132    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -0.0570    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    3.7391   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4673    0.8515    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    0.1547   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    1.9629   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401   -0.7279    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255   -3.2285   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -2.3636   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    1.4400   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096   -1.5889    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149   -0.5725    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -1.2248    3.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -1.1502    3.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472    1.4777   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -1.5735    2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    4.5659   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    3.9351    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089    3.6347   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1849    1.8948    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4953    0.6045   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4850    0.7262    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 27  1  0  0  0  0
  3 17  2  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 20  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 31  1  0  0  0  0
 18 24  1  0  0  0  0
 18 34  1  0  0  0  0
 19 25  2  0  0  0  0
 19 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53382823

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 -0.07
11 -0.14
12 0.2
13 -0.05
14 0.1
15 0.19
16 -0.15
17 0.71
18 -0.15
19 -0.15
2 -0.43
20 0.49
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.08
27 0.28
28 0.28
3 -0.57
30 0.15
31 0.15
32 0.4
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
5 -0.3
6 -0.9
7 -0.56
8 0.42
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
1 7 acceptor
6 11 15 16 21 22 23 rings
6 14 18 19 24 25 26 rings
6 5 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
032E8EA700000001

> <PUBCHEM_MMFF94_ENERGY>
97.6819

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.695

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17178232381118841616
10162869 55 18201709666810197877
10165383 225 17704065197540459466
11578080 2 17273135683265778409
11796584 16 17458355125951533515
12236239 1 14923953345127506759
12403259 327 17894915143775414563
12633257 1 18334855035058572107
12778500 126 17313665949935179585
13140716 1 18270394035111960990
13533116 47 17313100848245029643
13540713 5 18124020493276445470
13583140 156 17677029305296796511
14863182 85 18130794429796448414
14955137 171 18412547613393276296
15420108 30 18126558161897805060
15475509 35 17095520695263091825
1601671 61 18342455937429374358
17349148 13 18272080604787578975
17980427 23 17702078443625513020
1979834 28 18130222666612566854
21033648 29 17702647874663303577
21049683 271 17771923644797741662
21421861 104 18115576167177962824
22149856 69 17702964608256194187
22182313 1 18125996062094291895
23558518 356 17185873333912005180
23559900 14 18269570368355441495
25147074 1 18196642119472926751
2748010 2 17982445993173025806
2838139 119 14476664330455426034
3411729 13 18189340232994602196
394222 165 18190746538478719808
4073 2 17314520420625051257
4340502 62 17095522933415903416
465052 167 18259704484261467003
474 4 16630230498481881355
484985 159 15078146390353583482
5104073 3 18188220892156468241
7495541 125 17894348882249084013
8509985 295 18334009480256278177
9896288 288 17758935053982451872

> <PUBCHEM_SHAPE_MULTIPOLES>
536.4
12.63
3.05
1.88
21.92
2.38
-0.6
0.77
-5.51
-3.62
1.55
-2.22
-1.44
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1164.712

> <PUBCHEM_SHAPE_VOLUME>
292.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$