10198481
  -OEChem-04262410223D

 33 36  0     0  0  0  0  0  0999 V2000
    3.1142    1.2653   -0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    1.0821    0.0803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0541   -0.0107   -0.1443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222    0.6767    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -0.7173    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017    0.0036    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524   -1.1474    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    1.6054    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -1.5843    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    2.3944   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382    1.1901   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569   -1.2617   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    0.0543   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    2.3395    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -2.3734    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -1.1585   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -2.3582   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315    1.6518    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    2.6234    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -2.6346    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -1.4983    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    2.6508   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    3.1154    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651    2.0120   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996    1.0912   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.2826   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942   -2.0679   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    3.2795    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    2.2387    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516   -0.0301   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210   -3.3199    0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229   -1.1826   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -3.3031   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10198481

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.26
11 0.27
12 0.27
13 0.08
14 0.28
15 -0.15
16 -0.15
17 -0.15
2 0.05
3 -0.9
30 0.36
31 0.15
32 0.15
33 0.15
4 -0.33
5 -0.18
6 -0.15
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 3 cation
1 3 donor
5 2 4 5 6 7 rings
6 1 2 6 10 13 14 rings
6 6 7 13 15 16 17 rings
7 3 4 5 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
009B9DD100000001

> <PUBCHEM_MMFF94_ENERGY>
37.9786

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.865

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408038515954695821
10967382 1 18338517542185870585
11471102 20 18410570699839151415
11680986 33 18410014355218305857
116883 192 17838339575383685678
12553582 1 17978798908677297866
13140716 1 18338239271502696050
13380535 76 18335698411562678274
13897977 150 18409729590465542241
14790565 3 16828420437628189864
15196674 1 18410293605407231735
15219456 202 18335985354354581475
15375462 6 18338517555302939655
15442244 35 18268149755886179433
15536298 74 18343582936700015088
16945 1 18194126209430344056
18186145 218 18271537479944377009
193761 8 18410577283686334595
19591789 44 17546172260188157186
200 152 18131910459936892455
20645477 70 18343017787897723815
21267235 1 18339371764105722923
21501502 16 18411140216633972977
21634736 98 18341049635865794926
221490 88 18409174319792729723
2334 1 18410299137567793122
23402539 116 17908131084631253622
23419403 2 17336984297905484520
23463225 33 18338235955656269098
23493267 7 17532375464108444440
23559900 14 18341323406071791282
238 59 16092024758097147469
25 1 18335137613398402181
2748010 2 18337679701709674152
2871803 45 18266732657698191887
3071541 158 18334296426921201252
335352 9 18194402178216926445
34934 24 18193551177713177362
5104073 3 18410013239080710587
7364860 26 18413387644155159144
74978 22 18339081488798603371
7832392 63 18196655098974955609
81228 2 17764598611911268778
84936 182 18130786827609798112
8809292 202 18260835903544416795
9709674 26 18410295821858912935

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
5.8
2.83
0.69
3.09
0.27
0
-0.3
0.83
-1.43
-0.09
0.13
-0.01
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.299

> <PUBCHEM_SHAPE_VOLUME>
174.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$