179269
  -OEChem-04192419493D

 31 32  0     0  0  0  0  0  0999 V2000
    2.2832   -1.2877    0.5996 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -2.3556    1.2743 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -2.6097   -0.9747 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -3.6179   -0.3380 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -4.2207   -0.2834 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    2.1513   -0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809   -0.3005    0.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644    2.7983    0.2392 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950    0.9406   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    1.4851   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -0.3332    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898    1.7673   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    2.2534    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -0.7710    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822    1.3359   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.0775    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627    3.0474    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7672   -0.3605   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433    0.7141   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    2.1706   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    2.7520   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453    1.6057    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    3.0811    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    2.0378    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548    3.2580    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    3.7506    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    2.4952    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7195    3.6126    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -0.4824   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995    0.5315   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4192   -1.2284   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  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 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
179269

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.1
10 0.14
11 0.1
12 -0.15
13 0.27
14 0.1
15 0.08
16 0.08
17 0.28
18 0.28
2 -0.1
21 0.15
24 0.36
25 0.36
6 -0.36
7 -0.36
8 -0.99
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0002BC4500000001

> <PUBCHEM_MMFF94_ENERGY>
28.6138

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18336547221654425763
12553582 1 17039808720362329678
13004483 165 17116338019885064802
13140716 1 18190461567198079129
13380535 76 18262795301741496904
14178342 30 18051675664768711123
14790565 3 16394376084505850972
14955137 171 17475817354975402377
15042514 8 17905045107942739482
16945 1 18190754209042175821
20510252 161 18340770437417456241
20645477 70 18335410241518105711
20671657 1 18051419461511834701
20871998 184 18048323532782657242
21041028 32 16608300386693960561
21501502 16 18337107873832453441
22182313 1 18192169288939068922
2334 1 18334297548018746861
23402539 116 17550104105622313366
23419403 2 16023740773574363360
23557571 272 17695079081837225148
23558518 356 18260554402792257289
23559900 14 17905612099761963254
2748010 2 18187651258426916037
352729 6 18046353195034751261
7364860 26 18339923710521379684
7832392 63 17835517120608474779

> <PUBCHEM_SHAPE_MULTIPOLES>
372.96
5.44
5.07
0.98
0.58
5.77
0.07
-3.7
-0.88
-0.24
0.4
0.28
-0.17
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
709.037

> <PUBCHEM_SHAPE_VOLUME>
235.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$