5742517
  -OEChem-04232402173D

 31 32  0     0  0  0  0  0  0999 V2000
    4.5350    0.3022    0.2146 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281   -0.0155    2.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5341    0.2549   -0.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735   -0.3564   -0.2872 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -0.2514   -0.5649 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    2.0328   -0.2347 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801   -1.5508   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    0.7830   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -0.0625    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875   -1.3851    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.1685    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998   -2.8736   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267    0.0198    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -0.0288   -1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400    0.1247    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    0.0751   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364    0.1595   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.9404   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -0.2383   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033   -2.1778    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -0.1960    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035   -3.7016   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -2.9861   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -2.9731    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -0.0867   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771    0.1870    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913    0.1004   -2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    2.8871    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877    3.9627   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527    2.8515   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    0.0471    3.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5742517

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
21
12
3
25
20
17
26
9
18
16
11
19
22
23
8
15
13
7
6
14
5
4
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.24
10 -0.05
11 -0.05
12 0.14
13 0.08
14 -0.15
15 -0.14
16 -0.14
17 0.54
18 0.25
19 0.4
2 -0.53
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
31 0.45
4 -0.15
5 -0.5
6 -0.7
7 -0.04
8 0.64

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_CONFORMER_ID>
00579FB500000001

> <PUBCHEM_MMFF94_ENERGY>
51.0805

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18041006102722210566
11471102 20 18409731751203298862
11615757 297 18343867714300919542
12236239 1 17703789206308401871
13134695 92 18334571296939726678
14386348 63 17603310327545728534
15375358 24 17749392550518989098
16752209 62 15213022678272767377
1813 80 17843134601997009606
18186145 218 18413394245757354478
200 152 18272083877415573415
20157964 124 18410852162141969885
20279233 1 17748832890499986498
204376 136 18338237192996967718
20600515 1 16081366422683467885
20645477 56 17894629258225499599
20645477 70 18335980891873310310
21065201 7 16226046682352352635
21639500 275 18411696621231373444
2255824 54 18343023281276972222
23048698 100 18201721747181629135
23402539 116 15194991722996921629
23532345 1 18410012151995145268
23557571 272 17167866365584447989
23559900 14 16950286187154718938
23598291 2 17773894033546722688
3060560 45 18341898489730187606
312423 11 17775019954669867603
4409770 3 15680304859200867750
474 4 18341894134258510320
495365 180 18113891671870548970
602551 16 16081376284102043424
633830 44 18058468623978481452
7615 1 17775008955263949480
77492 1 17703793612876217199
8272917 22 18413108338305881262
9971528 1 18131069304078084102

> <PUBCHEM_SHAPE_MULTIPOLES>
347.6
10.41
2.1
1.31
4.55
0.23
-0.51
1.67
0.73
-4.25
0.19
1.74
0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.857

> <PUBCHEM_SHAPE_VOLUME>
201.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$