71552054
  -OEChem-05122402253D

 42 45  0     0  0  0  0  0  0999 V2000
    0.9544   -0.5323   -2.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478   -0.5427    0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727    0.6040   -0.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    1.3955    0.9938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383    0.4908    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672   -0.5539   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744   -0.7261   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    1.7350    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571   -1.3837   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802    1.5746    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416    2.7519    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -0.8479   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631    2.6568    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    1.8535    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230   -1.2122   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -1.5437   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    2.4089   -1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967   -2.5891   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   -1.7980   -0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -1.9328    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155    2.4998   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    1.5006    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.4415    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796   -2.5761    1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064    2.0392   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -2.8305    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -2.3605   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388    1.5418    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    3.6561    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    3.4931    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    2.7649   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -3.3652   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865   -2.6150   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7640   -2.7719   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -1.5044   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -1.7492    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873    2.9276   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343    1.1256    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991   -2.6387   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149   -2.8784    2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    2.0986   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925   -3.3309    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 22  2  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 22 25  1  0  0  0  0
 22 38  1  0  0  0  0
 23 26  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71552054

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 -0.11
11 -0.15
12 0.57
13 -0.15
14 0.34
15 0.6
16 0.09
17 -0.15
18 0.06
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.16
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.15
28 0.15
29 0.15
3 0.33
30 0.15
31 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
5 -0.2
6 -0.24
7 -0.09
8 -0.06
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 acceptor
5 3 5 6 7 9 rings
6 16 19 20 23 24 26 rings
6 3 5 8 10 11 13 rings
6 4 14 17 21 22 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0443CC3600000001

> <PUBCHEM_MMFF94_ENERGY>
81.939

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.696

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18117554248181833943
1100329 8 18197220243894172145
11578080 2 17822843174376348564
11963148 33 17976813508890963731
12035758 1 17469882182271398320
12553582 1 17974287621248215874
12592029 89 18264209282190007312
12633257 1 18055356833961940881
12788726 201 18131362899452699513
13004483 165 17248638461214158864
13009979 54 18200033928340253098
13140716 1 18271532979388538649
133893 2 18261122858788425860
13583140 156 17679039105674392185
14178342 30 17984424031966831951
14787075 74 18120090847351198535
14790565 3 17909555300256141569
16945 1 18056764462079811245
17492 89 18341897363868955239
19591789 44 17548417463364819903
20600515 1 17768535984751803420
20691752 17 17968391082048475388
20905425 154 18273220806534948132
21033648 29 16771805664152614802
21421861 104 18411149017333173219
23184049 29 18341049614675567409
23366157 5 18260276239177536892
23419403 2 17906973418866637116
23558518 356 18410582751628394329
23559900 14 17987526900824479679
25147074 1 18343869892572252593
25222932 49 17981327012934231527
312423 11 18340776974531136635
34934 24 18058451074799840021
350125 39 18341901757409073589
392239 28 18335144236307175226
4409770 3 16964095241645776716
463206 1 18196365051238617571
474 4 18188212133916193916
5104073 3 18342751715238057523
59755656 215 18270970149409215924
70251023 43 18340498789304787003
7097593 13 17977382741916659538
7471813 234 18340473513458946223
90316 7 17614279970773226808

> <PUBCHEM_SHAPE_MULTIPOLES>
513.37
7.82
4.05
1.48
6.17
0.31
0.07
-3.82
-0.38
-2.16
-0.76
-0.73
-0.15
-2.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1148.693

> <PUBCHEM_SHAPE_VOLUME>
270.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$