24898872
  -OEChem-09211914543D

 32 34  0     0  0  0  0  0  0999 V2000
    2.9056    1.9312   -0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -2.1026    0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   -0.5085   -0.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664    1.7556   -0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -0.0999   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -0.4694   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727    1.2939   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.7094    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -0.8257   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    2.0009   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -0.1327   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175    1.2598   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992   -1.7020   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2562    0.7195    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973   -1.7079    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130   -0.5138    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -0.8981   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    2.2387    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600   -2.9484    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    2.7320    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -1.9111   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    3.0863   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -2.6418   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8144    1.6493    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7288   -2.6556    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9986   -0.5400    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817    2.7228    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    1.3297    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    2.9296    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -3.8644    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864   -2.4515    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452   -3.2097   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  2  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24898872

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 -0.15
11 0.09
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.63
18 0.28
19 0.28
2 -0.43
20 0.27
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
4 0.03
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
017BED3800000001

> <PUBCHEM_MMFF94_ENERGY>
60.0803

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.706

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18268153243621774127
10967382 1 18338518658940677581
11132069 177 18336825402813505857
11405975 8 18412829053931309601
11578080 2 17532353297961825172
12107183 9 18053108311403403593
12553582 1 18338511924574921526
12633257 1 18199478670815689931
12839892 36 18122606508765180346
13140716 1 18341332184710949609
13296908 3 18409449210916397749
13533116 47 18342737442708291411
14178342 30 17838319032570958978
14790565 3 17905051700286055092
14866123 147 17620195325929240153
15042514 8 17689431586400766594
15196674 1 18411702114821501677
15219456 202 18411980299547548877
15352361 1 18337671889148936122
15442244 35 18339082592605282897
15536298 74 18342177799220311317
16945 1 18197221338709860253
17492 89 18409729590687868011
17804303 29 18339929190567145277
1813 80 17313104172344209269
18186145 218 17749383776385892063
200 152 18060415850829133967
20281475 54 18336550421389243588
20645477 70 18272092716221074079
20681651 13 17917153926452389995
21267235 1 18411149034413185543
21501502 16 18412270527567427425
221490 88 18335147517572303547
22182313 1 18188471523965834204
2255824 54 18334019423406274894
23366157 5 18114183047169012724
23463225 33 18411140225292511943
23557571 272 17458614627685530405
23559900 14 18410568470566462984
2748010 2 18410570690975189700
3004659 81 18041564620512599166
335352 9 18265896848498589237
33824 294 18338796831393460258
3421961 26 18410853240052381450
34934 24 18270676605653472333
3545911 37 18338800116980436941
4214541 1 18411139108859666061
4409770 3 17250043624305963180
5104073 3 18341619217902557275
633830 44 16805328790520699997
7364860 26 18341893000461023136
77779 3 18411422830056585389
8809292 202 18334020505775248971
9709674 26 18262802990002352419

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
8.97
2.73
0.71
3.28
0.62
0.04
3.2
0.67
-2.86
0.42
-0.34
-0.07
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
819.94

> <PUBCHEM_SHAPE_VOLUME>
199.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$