5747670
  -OEChem-04162400273D

 27 29  0     1  0  0  0  0  0999 V2000
   -1.1805   -0.9524   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -0.9906   -0.7922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -1.0496   -0.4044 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498    0.4064   -0.9094 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5346   -0.8566    0.5371 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6078    0.5627    0.3754 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3201   -0.3947    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    1.1551   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    0.3028    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    0.2775    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979    1.0129    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278    0.1360   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773    0.3905    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252    0.6362   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035   -1.7644    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888    1.5908    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    0.1195    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -1.2475    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446    2.1886   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    1.1686   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4614   -0.0540   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147    0.8670    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274   -1.1868   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    2.0270    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7034    1.4018    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911    0.2880   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9932   -0.3171    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5747670

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.02
10 -0.04
11 -0.15
12 0.11
13 0.18
2 -0.9
23 0.36
24 0.15
3 -0.41
4 0.27
5 0.27
6 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 2 donor
1 3 acceptor
5 1 3 10 11 12 rings
7 2 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0057B3D600000001

> <PUBCHEM_MMFF94_ENERGY>
21.3004

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16225764134129696396
11031198 65 16226052175578672218
11062470 55 17703789219309354721
12932764 1 17167855361862495527
13581323 91 18343577430420072899
14144814 61 18343024371924196321
14325111 11 18411983542231896625
15775835 57 18113620100988176389
16945 1 17703796937397162760
18186145 218 17603303752050875743
190213 19 18186803573811570857
19422 9 18334016094648481795
20201158 50 17060621092190523023
20279233 1 16845291648422317399
20523700 14 18131070454417293039
20645477 70 18187078408700698843
21119208 17 18409171004183017604
21730867 7 16805602568662490368
23402539 116 18340758303975907244
23402655 69 18113897143759312261
23559900 14 18060699494685350490
3248919 1 18343022177053314193
4047638 21 18408045125830301544
474 4 17678183895707054428
57812782 119 11963386362291667369
7364860 26 18341612573488195498
77492 1 18261109673090939129

> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
6.6
1.11
0.96
4.64
0.03
-0.06
0.62
0.1
-0.38
0.07
-0.34
-0.08
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.553

> <PUBCHEM_SHAPE_VOLUME>
142.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$