24747700
  -OEChem-04252401383D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.2385    0.8978    0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623    1.4203    0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    3.4382   -0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -2.6661   -0.1159 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6872   -0.1709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.8322   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -1.4624   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -0.9836    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502   -0.2292   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368   -3.1849   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    0.9868    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -0.6349    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -0.5238   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -0.1077   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363    0.1731    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412    0.2841   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556    0.6326    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    2.1998    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027    1.0893   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    2.3350   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452    1.8549   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -3.8561   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015   -2.7733   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -4.6329    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   -0.9862    2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4188   -0.7885   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404   -0.9837   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    0.4413    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    0.6060   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    3.1162    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821    1.1835   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    1.8019    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138    2.4708   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5146    1.0101   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582    2.4907   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 32  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24747700

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.53
10 -0.05
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.14
19 -0.14
2 -0.36
20 0.54
21 0.28
22 0.15
23 0.4
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.45
4 -0.5
5 -0.5
6 -0.03
7 0.1
8 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
21

> <PUBCHEM_CONFORMER_ID>
01799EB400000001

> <PUBCHEM_MMFF94_ENERGY>
141.1539

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.268

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17618221706811002183
10693767 8 17915458298801716534
10948715 1 18337390538493700811
10967382 1 18339081488914758298
11370993 70 18339078297400779081
11471102 20 18338233739600759583
11640471 11 17917997161375419577
11725454 13 17097738401726887343
12173636 292 18194964281850735348
12236239 1 17560229198959640735
12500047 106 18124594434341736456
12592029 89 18411420609400510955
12730499 353 18408610245227257241
12769317 202 18339067203790598589
12788726 201 17764571510467573470
13009979 54 17344068451318126227
13134695 92 17976257937405767055
13140716 1 18336545014479280690
138480 1 17978510836751938430
14123255 52 18411138081887813096
14178342 30 17762044842032925488
14787075 74 17986398999832258899
14790565 3 18337967744019331164
15309172 13 18337958994668886264
15342168 16 18408606984957066453
16087824 20 17762901374582223639
16945 1 18411422765294810154
17134986 127 18411420630922735526
1813 80 17411347516066192414
18186145 218 18271258225961753972
18219364 16 18337684103761028578
20157964 124 18338511938198243373
20510252 161 17766001975342866274
21475661 188 17968934185301283773
21524375 3 18200879598605464486
21639500 275 18338792321630573591
2255824 54 18270117898901386407
22907989 373 17472978879471193652
2334 1 18051132789735082418
23557571 272 17386305233053171921
23558518 356 18045219598889652354
23559900 14 18265614278157849731
238 59 17757506916272168788
25 1 18409164402665263766
27216 239 17971756820200636065
2748010 2 18265629851587770022
283562 15 17689710183659861050
3091708 16 9116410996223648138
335352 9 18410855452355846694
350125 39 18122352538347823050
474 4 18412260623362066081
495365 180 18340757191701034761
633830 44 18201730556154532180
7226269 152 18059859528005768600
7364860 26 18339362933621073526
77492 1 17560233601353892675
81228 2 17327458528499335514
8272917 22 18341052896141312541
84936 182 18201995529940783785
9981440 41 18266168603415546801

> <PUBCHEM_SHAPE_MULTIPOLES>
404.6
7.71
3.64
0.95
4.76
1.63
0.12
-7.35
-0.67
-3.05
-0.31
0.92
-0.02
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.64

> <PUBCHEM_SHAPE_VOLUME>
215.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$