5341736
  -OEChem-04252407543D

 32 34  0     0  0  0  0  0  0999 V2000
    1.6765   -0.7468    0.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682   -4.2365    0.1906 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2709   -2.7309    1.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009    1.3486   -0.9140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    1.0291    1.2808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -3.0253    0.4708 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4467    4.7991    0.3259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468    0.6814   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.4935    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    1.5331    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405    0.2396   -1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543   -0.4215   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -0.1726    1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677   -0.6250    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    2.2040    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0515   -0.9182   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.4881   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    0.0677   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -0.6388   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -2.0124   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -1.9997   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    3.6435    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    1.6468   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957    0.4059   -2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -0.3356    2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663   -1.1398    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    2.0290   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8523   -0.1731   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8132   -1.1214   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4200   -1.8553   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437   -0.2420   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -2.8597   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 20  1  0  0  0  0
  7 22  3  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 22  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 21 32  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5341736

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
15
25
26
24
27
18
28
6
17
19
22
14
21
3
23
4
11
16
10
9
7
8
1
13
20
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.28
10 0.14
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 0.11
16 0.14
17 -0.11
18 0.09
19 -0.15
2 -0.52
20 0.22
21 -0.15
22 0.49
23 0.27
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.52
31 0.15
32 0.15
4 0.03
5 -0.57
6 0.96
7 -0.56
8 -0.15
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 donor
1 7 acceptor
3 4 5 10 cation
5 1 18 19 20 21 rings
5 4 5 8 9 10 rings
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051822800000002

> <PUBCHEM_MMFF94_ENERGY>
46.4739

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.945

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18049716622874145689
11578080 2 17630866240790862089
11582403 64 16886897310447155437
12553582 1 18266188227073889266
12596599 1 17988939833374867991
12788726 201 17689434880139314897
13149001 5 17979386323270606084
13533116 47 18200877400547430007
13911987 19 18189917421212464036
17138139 8 16909724335828521359
17492 54 18262248806198326470
17818456 19 17631181779891493433
1813 80 17916323683150679404
20291156 8 18200316489701304126
20645477 70 18337944710013984797
21452121 199 18046048385838299490
21731516 1 18127128567792898782
22182313 1 17824831289463578883
2255824 54 18271248342878275516
23598291 2 18130803230269093081
23728640 28 16681189211564659274
238 59 18337666533292666791
2748010 2 17972898125996829451
283562 15 18267593416747691808
2871803 45 18336829701637978078
3323516 105 18333168379995063999
352729 6 17765443432158136216
4340502 62 17982444103577520433
463206 1 18335421214611570155
495365 180 18193540380455792393
59682541 52 18121186893879169767
6443956 14 18410017602303798013
81228 2 17759516677932118160
8272917 22 18341615979302523789

> <PUBCHEM_SHAPE_MULTIPOLES>
415.22
6.75
4.47
1.25
7.33
0.99
-0.02
-2.19
2.49
-5.41
-0.89
0.93
-0.26
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.844

> <PUBCHEM_SHAPE_VOLUME>
223.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$