35781
  -OEChem-04242407203D

 26 27  0     0  0  0  0  0  0999 V2000
    3.1577   -1.6673   -0.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    2.9687    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152   -2.1797    0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583    1.0418   -0.4058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356   -0.6313    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    0.0223    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -0.9719   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393    0.0160    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -1.9842    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    1.3682    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    0.3782   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317   -0.6859   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    1.6691    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207    0.6562   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -0.6499    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931    0.9210    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983   -2.8260    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -3.0819   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    2.1608    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797   -0.5283   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    1.0362   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    0.9124   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0912    1.3176   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4899    1.9029    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -2.5310   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    3.5390    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35781

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 0.27
12 0.08
13 0.08
14 -0.15
17 0.15
18 0.27
19 0.15
2 -0.53
22 0.15
23 0.36
24 0.36
25 0.45
26 0.45
3 0.03
4 -0.99
5 -0.18
7 -0.15
8 0.18
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 donor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
5 3 5 6 7 9 rings
6 6 7 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
26

> <PUBCHEM_CONFORMER_ID>
00008BC500000001

> <PUBCHEM_MMFF94_ENERGY>
16.7536

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18336547239156197777
10967382 1 18410858733109525736
11471102 20 18410571747811184597
12654215 9 18334854970164284685
12730499 353 18187644649342308669
13380535 21 18193291903216386106
13380535 76 18267860777722902450
13380536 305 18410009922912354443
13571099 22 18343867697136920086
13897977 150 18339081604652008969
13922767 16 18409725149305802024
14614273 12 17834678575224826977
14648413 74 18337113491844368442
14897335 6 18269269230453420873
14911166 2 18338805519906890254
14993402 34 18342182120078873422
15219456 202 18334862757372483115
15279308 100 18336270136134363236
16945 1 18340780277144703010
18186145 218 18271817825703319993
193761 8 18195531625825037330
20233049 118 18115026294855963220
20606313 2 18411417267736346519
20715346 28 18114753744984765507
21029758 11 18342459184503758264
21501502 16 18194396912444693806
21639500 275 18411408514899069413
2334 1 18195251250132971274
23402539 116 18056191376330684038
23402655 69 18342170034578933885
23559900 14 18341630222146924046
25 1 18335419028625476255
2748010 2 18267033931962245522
3060560 45 18341605959048786047
3071541 158 18334584542233882140
34934 24 18410569592149318434
528886 8 18411697703246686066
63268167 104 18341058483482334104
7364860 26 18271251629013150712
74978 22 18411704317480627395

> <PUBCHEM_SHAPE_MULTIPOLES>
266.41
5.52
2.42
0.7
5.12
0.43
0
1.84
1.1
-1.46
-0.03
0.22
0.01
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
576.114

> <PUBCHEM_SHAPE_VOLUME>
148

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$