24838940
  -OEChem-04162408213D

 35 37  0     1  0  0  0  0  0999 V2000
    2.3623    0.1519   -0.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697   -2.5144    0.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600    2.1007   -0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576    0.8457    1.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    0.2738   -0.1177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942    2.0935    0.1529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -1.4417   -0.2476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367   -1.3555   -0.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -0.5640   -0.2644 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8749   -1.0274    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -1.2413    0.7353 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6152   -0.1394   -0.2775 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1154    1.1436    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368   -0.1490   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    0.9828    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    1.6327    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    1.0552    0.1226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1556    0.0563   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881   -1.9036   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -1.4059   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753   -0.2418    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -1.9254    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -1.2242    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127   -0.4602   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472    0.9674    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702    1.5651    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    2.2325    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    2.0631   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033   -2.6136   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617   -2.1547   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2299    0.2781   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010    0.1813   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797    2.9080   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -2.9877   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660    1.5327    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24838940

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
41
20
26
30
13
27
19
42
18
29
32
17
28
33
22
39
44
24
36
16
4
5
12
37
15
3
7
38
21
6
35
34
9
2
23
43
40
14
8
10
25
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
11 0.28
12 0.28
13 0.28
14 -0.07
15 0.05
16 0.04
17 0.46
18 0.25
19 0.44
2 -0.68
27 0.15
29 0.4
3 -0.68
30 0.4
33 0.4
34 0.06
35 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.53
8 -0.7
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
017B031C00000001

> <PUBCHEM_MMFF94_ENERGY>
38.9813

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.016

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17060333029002953787
10616163 171 18413671318103034102
11132069 177 18339635655448965411
11578080 2 17823672253446737284
12403814 3 17967248681230729133
12670545 47 16702008812107719495
13224815 77 18335421278945629338
13631057 29 18124595541994814927
13675066 3 17822015280885821833
13760787 5 18409166572077539365
14289901 80 18409728439509389256
14445660 50 18343306954828383089
14790565 3 18125163741074057473
15196674 1 18410853252889693487
15375462 189 18334014977872439641
15415430 112 18340488958087106223
15536298 74 18410291398284703966
16752209 62 18192133907488503745
16945 1 18341614755289279941
17492 89 18408884010184783978
18186145 218 17168145602651329026
19050596 39 18410289203524656954
19422 9 18412824659778897330
200 152 18114175319974227467
20281475 54 18342453725183567731
20510252 161 18129662976586828841
20645477 70 18261665991620480998
21267235 1 18410017623731077166
23402539 116 18269263591124353725
23557571 272 18059304257052321804
23559900 14 18270111315117071326
312423 11 18342465798700549106
34934 24 18409726287530313661
474 4 17823140189072308124
5104073 3 18411699876500138523
5374978 207 18411129225870691496
67856867 119 18335411392590400960
7097593 13 17902503797058082154
9709674 26 18339364067566740974

> <PUBCHEM_SHAPE_MULTIPOLES>
347.61
9
2.19
0.89
1.09
0.19
-0.15
-0.02
0.18
0.74
-0.01
-0.12
-0.03
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.438

> <PUBCHEM_SHAPE_VOLUME>
191.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$