17756791
  -OEChem-04192420533D

 30 32  0     0  0  0  0  0  0999 V2000
   -2.9887    2.6824   -0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566   -1.4707   -0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -1.8690   -0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -1.3309    0.0529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711    1.4882   -0.0158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -1.4090    0.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052    0.5887   -0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572   -0.5175    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950    0.8826    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -0.7510    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339    0.7508   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -1.0275    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    1.1972    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    1.7252    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796   -0.1798    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -2.7818    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457    1.4644   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718    2.1283    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196   -0.8034   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -0.7671    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -2.1012    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    2.8034   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -3.0886    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -3.1294   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761   -3.3139    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    2.0910    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663    1.8785   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    3.1663   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381    0.9908   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201   -0.1660    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  2  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17756791

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.5
11 0.45
12 -0.15
13 -0.14
14 -0.15
15 0.09
16 0.37
17 0.63
18 0.14
19 0.84
2 -0.57
20 0.42
21 0.15
22 0.15
29 0.37
3 -0.57
30 0.06
4 -0.52
5 -0.63
6 -0.66
7 -0.49
8 0.1
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
010EF27700000001

> <PUBCHEM_MMFF94_ENERGY>
62.235

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.775

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411416219775323952
10616163 171 18339079294160174223
10967382 1 18338516472744366536
1100329 8 16681756559669924096
11471102 20 18410289254879674030
11578080 2 16663168379421326975
12403259 226 18412538834095618657
12403259 415 18334853905044479173
12403260 363 18410569582825835978
12715332 25 18060415828600540718
13140716 1 18339080384760224784
13675066 3 18059847351350737160
13862211 1 18410287012675344994
14866123 147 16832638181385431362
15196674 1 18410573993815433641
15256400 18 18411135818782718616
15442244 35 18410292502070258512
15536298 74 18412825802619889200
16945 1 18121781887549590936
17492 89 18410856577063070402
17804303 29 18411421695800266308
18186145 218 18187357710386618764
19591789 44 18410291393652360394
200 152 18059853969589476067
20028762 73 18201432618864348367
20510252 161 18343022215787583289
20645477 70 18411982468732932262
21267235 1 18410301302047031714
221490 88 18409173229197616530
2334 1 18410572911441535513
23402539 116 18342449339953529871
23559900 14 18271523096990381314
2748010 2 18409730659754176029
2871803 45 18334849537516003839
3004659 81 18189343369175394190
335352 9 18266740173368519188
34934 24 18196086870970691202
350125 39 18410296899689703065
3545911 37 18338799035007367960
4214541 1 18410855425805723464
5104073 3 18411138034669521536
59755656 215 18263924341754697341
6138700 20 18194122911444963854
69090 78 18340766039222686546
77779 3 18410856559840509472
9709674 26 18337676416022970874
9981440 41 17252869863137531824

> <PUBCHEM_SHAPE_MULTIPOLES>
374.06
9.21
2.63
0.59
0.53
0.02
0
-0.6
-0.26
0.11
-0.03
0.08
-0.01
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
826.636

> <PUBCHEM_SHAPE_VOLUME>
197.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$