5746
  -OEChem-08092309053D

 42 45  0     1  0  0  0  0  0999 V2000
    1.1403   -1.6348   -2.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    1.0514   -0.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830   -1.9766    0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    2.7847   -0.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997    2.4464    1.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -1.6752    1.6897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807   -1.6931   -0.1926 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7482    2.7597   -0.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748    1.4958    0.2355 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -1.7408    0.2352 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9053   -1.1554   -0.6920 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2531   -2.8313    1.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2115   -2.8522    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    0.3904   -0.7317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3213   -0.6944   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074    0.4936   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    1.2122    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -0.8722    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    1.7088   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -1.0216   -2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664    0.3694    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    1.5763   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904    0.1308    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    1.7281    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190   -1.9216   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -3.7853    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -1.0465    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -3.7653    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -2.7889    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    0.7980   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    0.9351    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    2.2742    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -0.7959   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -0.1209   -3.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -1.7203   -3.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    1.0398    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0149   -0.3093    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825   -0.5599    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    2.7985    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    3.6113   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653    0.8917   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    1.9201    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 24  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 24  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5746

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.04
11 0.74
12 -0.04
13 0.46
14 0.14
15 0.11
16 -0.12
17 0.28
18 0.54
19 0.54
2 -0.43
20 0.28
21 -0.12
22 0.11
23 0.14
24 0.78
25 0.1
26 0.1
27 0.36
3 -0.57
39 0.4
4 -0.57
40 0.4
41 0.37
42 0.37
5 -0.57
6 -0.68
7 -0.84
8 -0.9
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
42

> <PUBCHEM_CONFORMER_ID>
0000167200000001

> <PUBCHEM_MMFF94_ENERGY>
90.3358

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.214

> <PUBCHEM_SHAPE_FINGERPRINT>
10948715 1 18271805791215616626
10967382 1 18334862701627650335
1100329 8 17615124821037548699
11578080 2 17097476614732263286
11725454 13 17916299614391075626
12633257 1 18045201765942255776
12716301 132 17753359709084627482
12788726 201 17249509716884402166
13140716 1 18119814608467071057
13544653 18 12180111069631751296
14178342 30 18186809088618131137
14223421 5 18261951821741210097
14787075 74 18129377266999106929
14790565 3 18189907589252445797
16945 1 18120662584659826118
18915476 22 17345776147489227366
19591789 44 18408318874477286490
19784866 170 18334576866964008113
20559304 39 18044664096441008363
20691752 17 17822018566725765829
20905425 154 18411979165311990932
21452121 103 18342461413174956105
21524375 3 18271522108562457660
21756936 100 18196075854612062648
22182313 1 18410020922856460229
2334 1 18336273413690282231
23402539 116 18196083576377750327
23559900 14 17982170015807584487
2748010 2 18337404789648785367
34934 24 18410570708851111663
350125 39 18263082128400549472
427121 178 18409174332819621386
4340502 62 18411143567225448283
5104073 3 18263092020459572689
5265222 85 18195817495587338404
58807428 26 18334571382116470810
59755656 215 18343310253606080564
7097593 13 17392191824840201443
7364860 26 18267021665609650534
81228 2 17476609428348910928

> <PUBCHEM_SHAPE_MULTIPOLES>
444.64
7.27
3.37
1.44
1.77
0.07
-0.68
-4.71
1.99
-0.86
0.8
-1.46
0.48
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
976.142

> <PUBCHEM_SHAPE_VOLUME>
241.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
