3769533
  -OEChem-04192401003D

 28 29  0     0  0  0  0  0  0999 V2000
   -1.7644   -1.3672    0.5566 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5849   -2.4196    0.3803 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -2.3709   -0.5475 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078    1.9731    0.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    0.1561   -0.1755 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -0.1996   -0.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    2.2904   -0.5654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    0.9693   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    0.2823    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918   -1.1693    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    0.7867    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0083    0.7167   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614   -0.0702   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -1.1779   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252    1.1642    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332   -1.0474   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    1.2945    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    0.1888   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619    1.0812   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439    1.5429    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082   -0.0226   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115   -1.1357   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350    2.7387   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    2.8202   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711    2.0640    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0591   -1.9085   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    2.2566    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.2903   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3769533

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.24
10 0.58
11 0.62
12 0.3
13 0.12
14 0.19
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.38
22 0.37
23 0.4
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.19
4 -0.57
5 -0.47
6 -0.55
7 -0.9
8 0.21
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
5

> <PUBCHEM_CONFORMER_ID>
003984BD00000001

> <PUBCHEM_MMFF94_ENERGY>
54.2929

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410290290051500144
10616163 171 18412265038377917511
11471102 20 18342737416880400168
11615757 297 17418378004019647640
13167823 11 18335135388885294522
13296908 3 18412263930386618200
14252887 29 17346609573113387982
14386348 63 18412546513465047051
14790565 3 17906454321373703385
15196674 1 18410575106175137530
15352361 1 18338236084811412027
15375358 24 18409729564717006474
15961568 22 17604150453963392684
17492 89 18338517443724350618
17834074 16 18411418418676805446
18186145 218 18040992912693073604
19141452 34 18413112779782060923
200 152 17775281664497167361
20261772 1 17917149515146443590
20279233 1 18409735049521943354
20281475 54 18339651130480019889
20374829 77 18335416872303993355
20645477 56 18260547780090226581
20645477 70 17988361469020808702
20871999 31 18334011696549177549
21079973 296 18334859449915472730
21267235 1 18340778104218428646
221490 88 18337957895204867720
22485316 2 18411699889437793531
23402539 116 18114174263623139487
23557571 272 18186518821674690653
23559900 14 18410852161931174536
239999 70 18201444683927765510
26918003 58 18412540998858797496
2871803 45 18408884048923326986
3004659 81 18260829272325719722
3268164 11 17022893549954474535
33824 294 18413107264970420690
3545911 37 18409167696905387741
4214541 1 18410012108987579953
4921388 177 16660935473210662947
5104073 3 18342737386667865522
5283173 99 18262511499098811877
573450 72 17968082097800764576
69090 78 18412541007269578807
77779 3 18410576180085578148
9709674 26 18269841917219333542

> <PUBCHEM_SHAPE_MULTIPOLES>
350.04
11.17
2.27
0.72
1.17
0.37
-0.02
2.25
0.72
-1.36
0.07
-0.1
0.02
1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
725.114

> <PUBCHEM_SHAPE_VOLUME>
203.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$