654089
  -OEChem-04252411013D

 30 32  0     1  0  0  0  0  0999 V2000
   -3.7433   -0.7625   -0.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445   -2.1571    0.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912   -2.6973    0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -1.2418    0.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    0.8863   -0.3978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0980    1.5756   -0.7157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4105   -0.6180   -0.6518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7935    1.3166    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122    0.7063   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    2.7772    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -0.6454   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    2.6316    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -1.2759   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    1.2512   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047   -1.3948    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289    0.4841   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -0.8361    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    1.3320   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827    1.8762   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046   -0.8148   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    0.6266    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751    1.4279    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    3.6498    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -2.2408    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963    3.3618    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    2.2843   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202    0.9192   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585   -1.4288    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837   -1.1813   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -2.8582    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 29  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 12 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
654089

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.65
10 -0.29
11 0.1
12 -0.29
13 0.66
14 -0.15
15 0.08
16 -0.15
17 -0.15
2 -0.57
23 0.15
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.53
30 0.45
4 -0.87
6 0.28
7 0.43
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0009FB0900000002

> <PUBCHEM_MMFF94_ENERGY>
50.1442

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.958

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18271534125717415077
108231 29 18122630710557733242
10967382 1 18049725418940579822
12202030 40 14925372702494978184
12251169 10 18122910824214524864
12506688 2 18191592054150910755
13132413 78 18342183288737388617
13140716 1 18339081484308386066
13172582 1 17617941331566542944
13538477 17 18340212869073465028
14178342 30 18193826051741587026
14617773 55 18343019943607146697
14787075 74 17837486715354237444
15001771 113 18409167692626199157
15076042 46 18199467658134589932
15309172 13 17546734750669963072
15375462 189 18338525252063649699
15442244 35 18050003294877614938
15490181 8 17696475083167122917
15906896 17 17843395181514680669
16945 1 18190742123035606725
200 152 18411691101850381647
20510252 161 18343301483388305064
20871998 184 18060419075495239037
21069387 34 15575261117771223136
21267235 1 18409738369215528903
21296965 67 18271242832577321693
21501502 16 18267023856311795470
21524375 3 17337584553744443297
21731228 192 17623019988460130833
22112679 90 18058188239728362913
22445834 79 18191594042804931048
2334 1 18410576192801623166
23388829 49 18411142454164507500
23402539 116 18201711903401560198
23419403 2 15812464258335881908
23559900 14 18339630158476343432
23566358 27 18192454995038464318
2748010 2 18411974788909297028
3312278 4 18408604781343210415
34934 24 18199459033919329079
394222 165 17170388774524809872
427121 178 16339243488055650481
5493415 88 18193274324205471771
568465 68 17829340420449540587
6992083 37 17831861248751649418
7364860 26 17838333339111971789
74978 22 18050567340057804574
81228 2 18268998600453794441

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
5.01
2.91
0.93
1.07
0.53
0.08
-2.27
-0.21
-0.83
0.77
-0.31
0.2
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.986

> <PUBCHEM_SHAPE_VOLUME>
174.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$