5319859
  -OEChem-04232412223D

 47 48  0     1  0  0  0  0  0999 V2000
   -2.4475   -2.0733    0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972   -0.7179   -0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7744    0.0337    1.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -4.1345   -0.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    4.4229   -0.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -0.4898    1.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -1.0874    0.1018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6372   -1.0114    0.8353 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9720   -0.5868    0.8555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4671    0.2934    0.7626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2804   -2.5670   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    0.8639    1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -3.0615   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    0.9599   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    1.9059    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -3.4346   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    2.2063   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307    0.1476   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    2.6945    0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850    1.9737   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    3.2213   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019   -0.3854    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    0.1353   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428   -0.3530   -1.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137    1.0442   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -0.5962   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -1.2701    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -1.2581    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360    0.9774    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    1.2059    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.8667    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -3.1329   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341   -4.4868   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563    0.8782    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550    2.5797   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    0.7264   -2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778   -0.2079   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427   -0.7153   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003    2.7200    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    2.8265   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    1.0754   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    2.1164   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802   -1.4470   -2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888   -0.0272   -2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    0.0206   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    1.4640   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155    1.4002    0.8022 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>
5319859

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <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>
00512CB300000001

> <PUBCHEM_MMFF94_ENERGY>
89.0842

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18050002491523902538
10498660 4 18410011057089734262
10759866 29 17967816003434269522
11578080 2 17390749561894812500
11640471 11 17677058953899061244
11961588 58 17386546047321388029
12054548 360 18265051516897866744
12173636 292 18265051323640591716
12539773 59 17318780997806397005
12553582 1 18410011061004835065
12788726 201 18334861632107038288
13140716 1 18337670939802298075
13583140 156 17023184873217328658
138480 1 16753529384216886157
14081887 123 18339348769336026312
14790565 3 18340219500572139729
16752209 62 18338228255059365440
16945 1 18411413977717564440
17357779 13 17985814050449634191
17492 54 18189594134570825671
20101258 96 17829905569447946554
20600515 1 17986415440502999992
20775438 99 17334731712218318751
22182313 1 18051956302258284939
22907989 373 18333740099744384860
2334 1 18122058981728127763
23557571 272 18268997656214935148
23558518 356 17686893922116539737
23559900 14 17981600460732207130
2748010 2 18196361739770807755
2818148 4 17904219352908505975
350125 39 18195533816416627043
70251023 43 17833269001234629394
7364860 26 17334497597729558794
9981440 41 18120924019318900291

> <PUBCHEM_SHAPE_MULTIPOLES>
479.27
6.81
4.6
1.37
7.55
0.74
0.14
-0.88
1.37
-3.75
0.85
0.33
-0.14
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1001.261

> <PUBCHEM_SHAPE_VOLUME>
270.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$