18771
 OpenBabel05082101303D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.5102   -1.6350   -1.0080 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104    1.6350   -1.0081 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -2.6760   -0.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    2.6760   -0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -2.0052    0.9411 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    2.0052    0.9405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384   -0.6965    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    0.6966    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184   -0.6709   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    0.6709   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -1.4496   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    1.4496   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118   -1.3939    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117    1.3940    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777   -0.6961    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    0.6963    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341   -0.6753   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342    0.6752   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832   -1.4097    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    1.4094    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391   -2.4803    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389    2.4806    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -1.2392    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855    1.2395    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 19  3  0  0  0  0
  6 20  3  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18771

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.2
10 0.12
11 0.47
12 0.47
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.17
18 0.17
19 0.49
2 -0.2
20 0.49
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
4 -0.57
5 -0.56
6 -0.56
7 0.09
8 0.09
9 0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

>  <PUBCHEM_CONFORMER_ID>
0000495300000001

>  <PUBCHEM_MMFF94_ENERGY>
55.0581

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.557

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411419523148350663
10759866 29 17970083307679122900
10967382 1 18410584997906514791
11132069 177 18410299133468186581
11796584 16 16588583240469493291
12251169 10 18337391655317086204
12507560 40 18335697226463239644
12633257 1 18271530775727203752
12670546 56 18409162221033146867
12788726 201 17275116011081657152
12892183 10 18336548312581523730
13140716 1 18338525148989715771
13675066 3 18186804690350073913
14178342 30 18049998093656213338
14223421 5 18339082566608515540
14341114 176 18411139096138080330
14420673 8 17976257933501560194
14787075 74 17988921206407062577
14790565 3 17904492044968091452
15196674 1 18410857659394055981
15536298 74 18341338841788666182
16945 1 18410581686054187125
17349148 13 18413106165247562775
17804303 29 18339366258273803566
1813 80 17022902363253876108
19784866 170 18339647840434844356
20510252 161 18272939306057582553
20715895 44 18194399983916613777
20739085 24 18334018281050456324
21065199 12 18409449189162038568
21267235 1 18336559243326331815
21756936 100 17629188597444420648
23184049 59 18408889542207266431
2334 1 18338813294235182149
23402539 116 18342168947909990551
23463225 33 18335710463547002445
23559900 14 18269858461496291622
2748010 2 18338817632157523455
296302 2 18131354137091570089
335352 9 18264211305578403557
34934 24 18339077215073963942
350125 39 18410577262965937116
5104073 3 18411144623418132019
58807428 26 18337680719754379043
6786 2 11510304790448410310
7097593 13 18334855060717365494
84936 31 16629410120841687375
9709674 26 18340497728447657247

>  <PUBCHEM_SHAPE_MULTIPOLES>
397.59
9.16
2.6
0.94
0.41
0
0.03
0
-3.95
1.06
0.03
0.46
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
860.856

>  <PUBCHEM_SHAPE_VOLUME>
215.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
