657946
  -OEChem-05052423513D

 28 30  0     0  0  0  0  0  0999 V2000
   -3.3212    0.7165    0.1097 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600    2.5205    0.6444 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717    3.4611   -0.8850 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    1.0283    0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   -2.0154   -0.3971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -1.5709    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443   -0.0437    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    0.7653   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -1.2194   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901    0.1649   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280   -2.1418    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -2.2058   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    2.2237   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761   -1.8118   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    0.8966    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163    0.2918    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272   -1.0599   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805   -3.0055   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -1.7314    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -1.9198    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062   -3.2316    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -1.7896   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -3.2889   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841   -2.0570   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -2.8771   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    1.9474    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982   -1.5449   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    0.4522    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
657946

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.1
10 0.03
13 0.51
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 0.4
2 -0.14
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.38
4 -0.53
5 -0.87
6 0.51
7 -0.04
8 -0.01
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_CONFORMER_ID>
000A0A1A00000002

> <PUBCHEM_MMFF94_ENERGY>
54.0846

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.66

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341611465180807448
10967382 1 18339361859747250805
11132069 177 18341607114236492440
11578080 2 17058909208547401403
12382932 28 18410859866827911266
12403259 226 17977948977487841956
12553582 1 18050017871585089414
12730499 353 17181372504686656109
13132413 78 18339646770750734413
13140716 1 18410295770245088922
13380535 76 18268427940875840655
14790565 3 16678120002946336105
15309172 13 18050857623880979857
15442244 35 18195242222512875514
15490181 7 17903631878633717765
16945 1 18124024642093670119
18186145 218 17840306614454601460
19591789 44 17979359655385946607
19868273 325 18336825402375396180
20510252 161 18343584057422794147
20525323 117 18410289237525932890
20588541 1 18412827953944992793
20871998 184 18342464742001574263
21041028 32 18048611596740386083
21501502 16 18412258407264696138
21524375 3 17905330628456947939
2334 1 18338519762705139630
23388829 49 18053099807040959957
23402539 116 18340474604596365069
23419403 2 16754584262972056421
23557571 272 18271535281343114926
23559900 14 17840590289541972670
238 59 17181906884226987285
25 1 17764592010298458820
2748010 2 18412550924280532630
34934 24 18335976523632815009
350125 39 17906459831072685648
69090 78 18269833129953213227
7097593 13 17898552195555015242
7364860 26 17689997164409631069
81228 2 18408599271053287001
8809292 202 18337397019889617810
90316 7 18115848794200192856
9709674 26 18270964548745754174

> <PUBCHEM_SHAPE_MULTIPOLES>
350.55
5.36
3.56
0.91
3.67
1.27
0.06
0.53
0.68
-2.05
-0.5
-0.39
-0.17
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
730.26

> <PUBCHEM_SHAPE_VOLUME>
203.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$