44584637
  -OEChem-05092410413D

 32 35  0     1  0  0  0  0  0999 V2000
    1.6324    2.1651    1.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    1.9059   -0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -0.3101    0.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102   -3.4517   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884   -2.0330    0.0669 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    0.3639   -0.4734 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2239   -0.7025    0.2979 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9828    1.7739   -0.1426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0689    0.1666   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.6534   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -1.1378   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842    1.8313   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    0.7390   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375   -2.3088    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774    1.2349   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -1.3651    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231    0.9820   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.2806    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    1.0803    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    0.1921   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237   -0.5266    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    2.5133   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904   -1.2222    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745   -1.1464   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -2.8233    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    2.8113   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3384    0.8535   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    2.2450   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -2.3552    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954    3.0945    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809    1.4536    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621    1.1618   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 30  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44584637

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.68
10 0.14
11 0.09
12 -0.29
13 -0.29
14 0.54
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.56
2 -0.36
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.4
4 -0.57
5 -0.73
6 0.14
7 0.3
8 0.42
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
02A84EBD00000001

> <PUBCHEM_MMFF94_ENERGY>
46.9205

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.944

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17329146867459587603
10608611 8 18263079933820103837
10967382 1 18410012113408959462
11370993 70 18409726270334561625
11471102 20 18410852118691156421
12173636 292 18338513157008495964
12500047 106 18339640178244849664
12592029 89 18335986389109559763
12644460 14 18189058603097771835
13140716 1 18409163320349388179
13380535 76 18408042913711225427
138480 1 17833268619082461026
14178342 30 17976805812456106352
14790565 3 18409740560013269004
15042514 8 18047478004257582939
15196674 1 18409449189067034390
15309172 13 18410018740474860563
15536298 74 18341051834994402478
15775835 57 18411140255162162516
16945 1 18192989327102351439
18186145 218 18272662237521885116
19591789 44 18410013264344487990
19784866 9 18340488850771082689
20510252 161 18270124659247956073
21267235 1 18409457972328142566
21501502 16 18266734878085176134
21524375 3 18412826914626282191
22854114 111 18408324375824003333
2334 1 18337670935444007309
23402539 116 18271801350019063716
23463225 33 18261109656037676956
23558518 356 17685207666421771280
23559900 14 18194959639091698098
238 59 17756948304383604341
25 1 18411135822956301726
2748010 2 18335989756585439551
3091708 16 9192408110190542227
335352 9 18410012100940984262
350125 39 18337959003453999627
474 4 18410577245427417273
495365 180 18268407093474123853
5104073 3 18408323284854747297
53812653 166 18411698798711305168
6138700 20 18194406594098031974
633830 44 18272373035872752709
69090 78 18411416254060897559
7364860 26 18267868276593701319
7808743 9 18120655996718564200
7832392 63 18338514270069644014
81228 2 17687731053738437867
8272917 22 18269277859390761341
9709674 26 18410017632468802335

> <PUBCHEM_SHAPE_MULTIPOLES>
362.55
7.27
2.75
0.69
1.85
1.53
0.05
-3.4
0.03
-0.44
0.13
-0.13
-0.15
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
812.529

> <PUBCHEM_SHAPE_VOLUME>
188

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$