11701918
  -OEChem-04252406413D

 31 32  0     1  0  0  0  0  0999 V2000
    0.2409   -2.3383    0.0073 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195    1.7640   -0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167   -1.0714    0.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    2.3302    0.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    1.3460   -0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.1968    0.6955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126   -1.0278    0.7657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8010   -0.3531   -0.1955 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4346   -0.0164    0.6764 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7076   -1.2131   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709    0.7840   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    0.0704    0.3029 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9748   -1.9610    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -0.8774   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    1.2639    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928    1.1031   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -1.2428    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   -0.8609   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -0.2797    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013    0.4984    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345   -2.8621   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8619   -1.3293    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -2.2670    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -0.2541   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906   -1.7858   -2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   -0.3430   -2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207    1.3175   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345    2.0431   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473    0.7250   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178   -1.6930    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    3.1801    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11701918

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.23
11 0.58
12 0.28
15 0.66
2 -0.57
3 -0.68
30 0.4
31 0.5
4 -0.65
5 -0.57
6 -0.59
7 0.44
8 0.05
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00B28E9E00000002

> <PUBCHEM_MMFF94_ENERGY>
48.1744

> <PUBCHEM_FEATURE_SELFOVERLAP>
49.714

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408317774907701233
10967382 1 18410854403571514370
10980938 120 18343302591051855049
11471102 20 18340198609855563957
12138202 78 18410853235409143880
12423570 1 15365282743470825314
12524768 44 18335135435881683595
12654215 9 18336819784653137989
13296908 3 18335138683362268915
13380535 76 18339921640231183098
13897977 150 18411134770620839787
14251717 144 18341887489770224943
15219456 202 18408881828329912609
15501101 241 18408326579316286469
15775835 57 18340487867339356342
161256 15 18336263453239142525
16945 1 18196639903380512968
18175812 5 18335136458432183151
18186145 218 18342466910970549755
20201158 50 18268146457351646791
20233049 118 18116148857541691526
20588541 1 18337111271367563736
20645477 70 18272646814795595975
21501502 16 18340210678418533072
21524375 3 17912920879351457232
22802520 49 18263643966052315285
2334 1 18337952397731196243
23402539 116 18336815468390366716
23419403 2 17390754840483588670
23557571 272 17530954796512152157
23559900 14 18336264519166998698
25 1 18343586278021242592
2748010 2 18335988652810551331
3286 77 18335417933124284527
5084963 1 17241331252748816350
528886 8 18339919432464804328
58051976 378 18270675510484304095
7364860 26 18412542085469867994
81228 2 17408816423170994634

> <PUBCHEM_SHAPE_MULTIPOLES>
304.66
5.44
2.28
1.03
4.29
0.15
0.32
-0.02
0.25
-1.27
-0.14
-0.27
-0.03
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
622.564

> <PUBCHEM_SHAPE_VOLUME>
179.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$