43616276
  -OEChem-06202408573D

 35 36  0     0  0  0  0  0  0999 V2000
    4.0006    0.9681    0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218   -1.7488    0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160    0.9064   -0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955    0.2215   -0.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    2.0570   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    1.4861   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    1.0466   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0532   -0.3265   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683   -0.8268   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    1.4696   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000   -1.2558   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131    0.5356    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -0.8261    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503    0.0358   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748   -1.3099    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071    1.1763    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003   -2.1897   -1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214   -1.4194    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    2.3342    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219    2.9624   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    2.2175   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    1.2779   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719   -1.4688   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807   -1.4241    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    2.5319    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -2.3211   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -2.1905    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    1.5119    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    0.2443    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    1.9493    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -2.9174   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -1.3496   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -2.6749   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5485   -2.3997    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7723   -0.5615    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43616276

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
20
9
16
11
23
17
24
27
31
18
25
30
28
19
15
14
3
10
13
26
21
22
12
4
5
6
8
29
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.08
14 0.62
15 -0.14
16 0.28
17 0.28
18 -0.3
2 -0.36
25 0.15
26 0.15
27 0.15
3 -0.57
34 0.15
35 0.15
4 -0.66
5 0.14
6 0.3
7 -0.14
8 -0.14
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0299881400000001

> <PUBCHEM_MMFF94_ENERGY>
67.6976

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 16487251088816678703
11132069 177 18335417976295146125
11471102 20 18411974745922674797
11543360 7 14707217638339696139
11552529 35 17273691164619413079
12032990 46 18408327670317029583
12507560 40 18413108355638529495
12596602 18 17059783333424493067
12616999 72 18187093883709998580
12892183 10 18131074844127246081
13140716 1 17978502363008271576
13214271 11 18409160031058599645
13296908 3 18336542729144988558
13675066 3 18411978070317019485
13911882 115 18339087080935934114
13955234 65 17989485226145470586
14252887 29 18412548729694461290
14341114 176 18339935865663813131
14787075 74 18115307924309195025
15196674 1 18409730647212009511
15219456 202 18411693253797782396
15536298 74 18342173341339488364
16945 1 18339915026276946356
1813 80 17240767306668710661
18186145 218 18114177488959059959
18785283 64 18119246422215818968
200 152 18201992258040380111
20261772 1 18272370910106728895
20645477 70 18200583714066197839
20871998 22 18409735066601644333
21267235 1 18409739447289126454
21452121 103 18272641338696170432
221490 88 18338801104917789198
22182313 1 18338222774744529484
23402539 116 17023171747860809301
23532345 42 18113618997218472253
23557571 272 18114458959773029820
23559900 14 18334574590768328862
2748010 2 18338786807129923052
2871803 45 18186796968204772951
5104073 3 18340202994801019641
7364860 26 18131062707045279630
8809292 202 18187932742204557875
9709674 26 18334860545169225283

> <PUBCHEM_SHAPE_MULTIPOLES>
347.84
9.96
2.16
0.96
5.08
0.22
0.17
3.03
2.71
-1
-0.25
-0.29
0.03
1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
728.88

> <PUBCHEM_SHAPE_VOLUME>
196

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
