3672
  -OEChem-04242004363D

 33 33  0     1  0  0  0  0  0999 V2000
   -4.4457   -1.0032    0.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -1.9114    0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024   -0.4411    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    0.8194   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    0.7393   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    0.5935    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    0.5152    0.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6076   -0.7760    1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -1.6299   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690    0.2281   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    1.1791    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135    0.1549   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    1.1057    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    1.3495   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -0.9233    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775   -0.2527   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    1.0242   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    1.6907    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243    0.8896    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -1.1167    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958    0.0879    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658   -1.5849    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778   -2.4814   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -1.9688   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494   -1.3895   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -0.1099   -2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    1.5855    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.2449   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    1.4534    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    2.3792   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    0.9294   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357    1.3895   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -1.9305    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3672

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
3
8
6
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
15 0.66
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
33 0.5
4 0.14
5 -0.14
6 -0.14
7 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
3 1 2 15 anion
3 3 8 9 hydrophobe
6 5 6 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00000E5800000001

> <PUBCHEM_MMFF94_ENERGY>
33.4346

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18272083885699767521
10498660 4 8214144032056245195
11132069 177 15410610363439031820
11543360 7 17967825984648297108
11769659 78 18260544537130987450
11796584 16 18334575759136973235
12251169 10 17060054878225422048
124424 183 18202276983600822165
12500047 106 18335693906485038525
12644460 14 17845655996570124680
12670546 177 13984958366832545714
13296908 3 18202004309038201860
13581323 91 18411984680203064389
13675066 3 18059849537336259340
13705890 14 18260550034921403748
13760787 19 18334863822345186868
14252887 29 17346887732449257614
14289901 80 18189054346875352032
14350558 41 18409738369510538278
14993402 34 16153426177173977401
15239191 94 18187363242109512154
15309172 13 16200434654194781052
15653759 3 18343864445994474073
16945 1 16774082881614120108
177051 138 18413112757784933046
17834074 16 18409167701221551503
18186145 218 17967532350550644900
19026448 4 18335416872225196860
19026448 5 18113059332984013340
19422 9 17748544839928157189
19862831 5 15502367915896170501
200 152 17531247240940792456
20281407 28 18344149189404302224
20281475 54 18271816704506015112
20645477 70 18335985345548531462
20671657 53 17385441046277079573
21501925 9 18060419127087554672
22485316 2 18040994021158574356
22854114 59 14764349331638486346
231179 274 7853574604211708072
23402539 116 15864345818900273028
23559900 14 18342739568706371380
26918003 58 18342731871993121138
474 4 13182732671689590650
4990 188 15213299746264963379
568465 68 16988572362965321379
58051976 100 18040435469230493885
76465 3 18129653227232560959
81228 2 17344650135555013136

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.71
1.56
1.23
0.51
0.46
0.07
2.86
0.57
0.4
0.06
-0.61
-0.06
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.093

> <PUBCHEM_SHAPE_VOLUME>
172.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
