56951018
  -OEChem-05102422593D

 37 40  0     1  0  0  0  0  0999 V2000
    1.4035    1.8623    1.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -1.5205   -1.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    2.6205   -0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    0.5512    1.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -3.5030    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    2.1254   -0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7332    0.0184    0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -2.2606    0.1364 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    0.1229   -0.5126 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5670   -0.9776    0.3200 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5744    1.4804   -0.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0694   -1.0905   -0.0102 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0709    1.3675   -0.5997 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7887    0.2510    0.1739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6327    0.0831   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597   -1.1563    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -2.4082    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    1.2279   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -1.2442    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989    1.1124   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857   -0.0879    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282    1.4258    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.1164   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560   -0.7505    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    2.2792   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.8559    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    1.1698   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    0.1926   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661   -3.1053    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    2.1936   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    2.0467    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -1.6060   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453    3.2928   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -0.1650    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369   -2.1835    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6190    1.5423   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    1.8790    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 17  2  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56951018

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 0.3
11 0.28
12 0.28
13 0.28
14 0.28
15 -0.14
16 0.09
17 0.54
18 -0.15
19 -0.15
2 -0.68
20 0.08
21 0.08
22 0.56
29 0.37
3 -0.68
30 0.15
31 0.4
32 0.4
33 0.4
34 0.4
35 0.15
4 -0.68
5 -0.57
6 -0.36
7 -0.36
8 -0.73
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
036500EA00000001

> <PUBCHEM_MMFF94_ENERGY>
66.8157

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.421

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17112691489641039819
10608611 8 18410575119054693244
10616163 171 18121223348717311462
10646746 165 18409450275725428324
10967382 1 18409449171892485463
11132069 177 18409445877910999739
11370993 70 18409725149574872753
11578080 2 16771536541496384595
12173636 292 18409728499691490623
12403259 415 18261114028757918525
12403260 363 18409718556874004367
12500047 106 18339922735263116632
12553582 1 17328592124703196910
12592029 89 18334297518127874267
12633257 1 18334844048542576856
12788726 201 17756426315412543378
13140716 1 18334574650539051531
13544592 145 18271253720551850694
138480 1 17760646962784265955
14178342 30 18048302633899082456
14787075 74 18271803579629095517
14790565 3 18336838523543469676
15196674 1 18409450297427118063
15536298 74 18341896259919201215
16945 1 18267020750934402402
1813 80 16444179804506942042
18186145 218 18341900636406408309
19591789 44 18409451384154395527
20510252 161 18341058526859320459
20691752 17 17530677727591741950
21267235 1 18336838519295396767
21501502 16 18192144013530759486
21524375 3 18412543219462741767
23227448 37 18412544344775757231
2334 1 18409449227916944933
23558518 356 17900819667144816960
23559900 14 18343023259933985022
238 59 17756670119573226101
2748010 2 18408328791213959559
335352 9 18337391543901287262
350125 39 18335987467199254125
474 4 18410294675255177553
495365 180 17561074818011831450
5104073 3 18334859432830627761
58807428 26 18261945276148040363
6138700 20 18050292470889410782
6333272 397 18409167705516219881
633830 44 18270962341311639565
69090 78 18410571803672243607
7097593 13 18042100155874159658
7364860 26 18195526987392252471
7808743 9 18192433189352638052
7832392 63 18410290345949378574
81228 2 17830721411702519395
8272917 22 18196938769117564093
9709674 26 18340492269465024806

> <PUBCHEM_SHAPE_MULTIPOLES>
406.68
8.17
2.85
0.85
3.76
1.25
0.08
-4.09
0.41
-0.21
-0.06
-0.68
-0.08
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.94

> <PUBCHEM_SHAPE_VOLUME>
213.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$