909915
  -OEChem-04262408553D

 33 35  0     0  0  0  0  0  0999 V2000
    0.5676    2.3019    1.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    1.5846   -0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -3.9938    0.0752 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0740   -2.5393    0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332   -0.5268    0.6960 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -0.1851   -0.5577 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -1.8262   -0.4293 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    1.9056    0.4977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -2.7961    0.0905 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9964    0.2156    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -0.6032   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -0.1093    1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -1.7479    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121    1.5490    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    0.5316    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    1.1222   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106   -1.0789   -1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547    1.4636   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    0.1828    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576    2.0579   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    0.7770   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    1.7146   -1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    0.6043    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -0.9689    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073    2.8446    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312   -1.3582   -2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895   -1.9749   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -0.6019   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    1.7714   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158   -0.5429    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    2.7886   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090    0.5105   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117    2.1776   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
909915

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
5
6
3
7
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.24
11 0.29
12 0.4
13 0.27
14 0.71
15 -0.14
16 0.69
17 0.3
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
25 0.37
29 0.15
3 -0.52
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.52
5 0.05
6 -0.42
7 -0.57
8 -0.49
9 0.96

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 8 donor
4 5 7 9 13 cation
5 5 7 10 11 13 rings
6 15 18 19 20 21 22 rings
6 6 8 10 11 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000DE25B00000001

> <PUBCHEM_MMFF94_ENERGY>
56.8333

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.87

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18409738365268799081
10498660 4 17677043530571944125
10693767 8 17771899442145208783
10871710 139 17107646366918599052
11370993 70 18334854991718281765
11578080 2 16126393704384334642
12730499 353 18335986351261923217
12824470 246 13038916503326056460
13149001 5 18130790109053962704
13544653 18 10231746782387579081
13583140 156 17603876610889709376
15885798 251 10159696919559692431
16945 1 18269277872006696522
17349148 13 17988641831780395898
17357779 13 17838603806446777407
1813 80 13398623961525273995
18186145 218 18341335495982970096
18219364 16 18339654394538971289
19591789 44 18410857676685169219
20645477 56 18337678623694131416
21524375 3 18187644665562322611
22182313 1 17700130199711370464
22393880 68 18340758240004968365
23114952 82 17828760643194113501
23227448 37 18192153908908939900
23558518 356 17829602117223419072
23559900 14 17901937552701058419
23566358 2 18272660090159816550
238 59 18122317131080326165
25 1 18342457019418286961
2748010 2 18057896925223975450
3060560 45 18339350869052411269
3323516 105 18343015584553126805
3472631 163 16298949745720561861
350125 39 18052266385748676536
3524813 1 18334577906224696621
4371632 12 14041497630546263048
633830 44 18058459715947251509
81228 2 17832419070546170971

> <PUBCHEM_SHAPE_MULTIPOLES>
404.37
7.57
3.18
1.19
0.2
2.92
0
-4.09
-3.14
-0.1
-0.02
0.22
-0.5
1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.579

> <PUBCHEM_SHAPE_VOLUME>
215.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$