71424804
  -OEChem-04242410543D

 42 45  0     0  0  0  0  0  0999 V2000
    4.8563    1.6384   -0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995    2.8895    0.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -2.7546    0.5359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680   -0.5593   -1.7662 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -1.2584   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -2.7571   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -0.6233    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928   -1.5060    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871   -3.2984    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -0.4901   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -0.9718   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    0.7713    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    0.9019   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    1.5300    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -0.3967    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    0.1015    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519   -1.0282   -1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -0.0015   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546    0.6895    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021    0.4937   -1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3089    1.1764    1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326    1.0784   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    0.9199   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008    3.4547    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131   -3.0949   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -3.1305    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095   -3.0740    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -4.3892    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7237   -1.0352   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372    1.2190    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -0.3349    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -1.4649   -2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324    0.7714    2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2576    0.4288   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9515    1.6301    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7097    1.4559   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792    1.6618   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868    0.3425   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027    0.3032    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    4.5427    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561    3.1713    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4474    3.2248   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 17  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71424804

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.15
11 0.09
12 -0.15
13 0.08
14 0.08
15 -0.15
17 0.16
18 0.31
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.28
24 0.28
29 0.15
3 -0.7
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.62
5 -0.14
6 0.14
7 0.09
8 0.28
9 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0441DB2400000009

> <PUBCHEM_MMFF94_ENERGY>
100.7683

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.66

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18186525422912661884
10411042 1 17760929537552634114
10906281 52 18269004236242489404
11796584 16 15195291915161293902
12236239 1 17988922241309804839
12633257 1 18262785376452078744
12730499 353 18260834786773837459
12769317 202 18336535066891969708
12788726 201 17346044355401846065
13140716 1 18264204884559987434
13402501 40 18186800274897308261
13583140 156 18408327700909483659
13631057 29 18268142249070193711
13878862 14 18118098313834526949
13947920 75 16917075434121484152
14790565 3 18336556018291676516
15081414 286 18411144601954253580
151778 21 17969796356487676317
15183329 4 17561093475365453620
15326921 28 16546621684613344968
1601671 61 18408323306920614980
1813 80 17768814160909716726
18681886 176 16988554740782889244
19784866 34 18409448107115421738
20511986 3 17774708814496962057
20612939 158 18339641140017006135
21033648 144 18335980892237112591
21033648 29 17241331266445991229
21033650 10 15122693365375785211
21041028 32 18048592616868636498
21298829 104 18272090457411791377
22122407 14 18196384619869332657
23227448 37 18412546548283760503
23845131 108 18259984911720488123
25 1 18408600392314168046
335352 9 18410295826928665006
34934 24 18343864415982456990
350125 39 18046917257532421322
4409770 3 14887671277950612967
474 4 18411416237028611043
5104073 3 18333728039602922562
602551 16 15864365669854039227
6328613 192 18267028439522740804
633830 44 18341614845267400222
8272917 22 18339644442815266791
9981440 41 16692988638005198352

> <PUBCHEM_SHAPE_MULTIPOLES>
472.21
11.63
3.16
1.13
4.96
0.04
-0.14
-6.01
-0.67
-3.71
0.64
1.49
0.15
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1050.634

> <PUBCHEM_SHAPE_VOLUME>
251.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$