3236177
  -OEChem-04202400193D

 24 26  0     0  0  0  0  0  0999 V2000
   -4.9230    0.2410   -0.3526 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -1.5989    0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308    2.0557    0.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -1.1374   -0.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -0.5905    0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    1.7438   -0.3844 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -0.1607   -0.1434 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631   -1.4193   -0.4947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    0.7260    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502   -0.6150    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045    0.5801   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   -1.6919    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    1.7747   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173    0.9587    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429   -1.4368    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -0.2960   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361    0.7244    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666    0.1420    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254   -2.6570    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788    2.7612   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4385   -2.1662    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893   -1.0036   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535    1.7353    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    0.4756    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3236177

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
5
1
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.24
10 0.62
11 0.65
12 -0.04
13 0.02
14 0.62
15 -0.05
16 0.35
17 -0.15
18 -0.01
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.37
23 0.15
24 0.15
3 -0.57
4 -0.02
5 -0.23
6 -0.62
7 -0.49
8 -0.41
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
0031615100000002

> <PUBCHEM_MMFF94_ENERGY>
41.7502

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.534

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18335986445297328292
11458722 379 18333731308241579347
12032990 46 18337392742265402945
12236239 1 17095239211606820384
13288520 33 18411983555011245125
13862211 1 18409161130074757787
14115302 16 17894920671408620478
14252887 29 17346325882070670212
14386348 63 18343303664951999518
14790565 3 17547574773665402625
15196674 1 18410293622592382148
15352361 1 18411699906538405012
15536298 74 18341046431941569777
17804303 29 18410576206018970697
17834072 8 18333723625045883143
17870717 6 18338809926369191415
18186145 218 17749941267441148477
19141452 34 18202284749334404983
200 152 17775564247612350617
20374829 77 18335698355923321043
20645477 70 18130228156081879494
20871999 31 18333450919754489964
21029758 11 18341893004271025193
21267235 1 18409738369210020162
21279426 13 18265050224318354855
221490 88 18264494064301935985
2215653 11 18342731910547691253
23175994 123 17489590064831040393
23402539 116 18408598175942063167
23403322 49 18411419496755970199
23557571 272 18341899545659217420
23559900 14 18338793519852914464
2871803 45 18335700529382780474
3004659 81 18187647969194149646
3286 77 17703508904253551569
335352 9 18410011036147790949
4214541 1 18410575050419716428
5104073 3 18341892965948447712
542803 24 13614522978344862602
559249 180 18115862997735895650
59755656 215 18261106370931521127
67856867 119 18042408105045373324
69090 78 18272366494542614935
7364860 26 18195245748517807008
77779 3 18410857646699246564
9709674 26 18264209282284874906

> <PUBCHEM_SHAPE_MULTIPOLES>
336.75
10.92
1.86
0.67
5.75
0.18
0
-3.19
-1.08
-0.72
0.06
-0.01
0
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.416

> <PUBCHEM_SHAPE_VOLUME>
186.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$