8275
  -OEChem-05072418253D

 32 32  0     1  0  0  0  0  0999 V2000
    0.6239   -1.5081    1.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    0.4715   -2.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    1.9052    0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    0.2631    1.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    1.2525   -1.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838   -0.2036   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    0.7743    0.6520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0471   -1.4637   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    1.2249   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -0.5771    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    0.5036   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664    0.1157    1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    2.2455    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -2.4959   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    1.2019    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -3.7098   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.6673    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -1.2636   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -1.9154    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    0.3857   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761    1.7212   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -0.6933    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    0.8609    2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -0.2298    2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599    2.6180   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744    3.1022    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421    1.8068    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220    0.1244    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351    1.8429   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702   -2.2572   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -4.4229   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -4.0148    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 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
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8275

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
16
12
18
8
4
9
14
20
13
5
10
6
11
17
19
2
3
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.57
11 0.57
14 -0.29
15 0.69
16 -0.3
2 -0.57
28 0.37
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.49
5 -0.49
6 0.12
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000205300000001

> <PUBCHEM_MMFF94_ENERGY>
49.1737

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.713

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18268716012932711693
10702982 57 18341041990892332740
12138202 97 17988086706756279988
12423570 1 12159669803703260175
12725867 57 17405991751987378965
13024252 1 15937790008279469532
13132413 78 16977328443526909120
13380537 58 18341622567317937404
14617773 55 17901933464050142616
14817 1 11109776197983921221
15906896 17 18117287066714047955
16945 1 17679325184196271184
20473742 2 18122908620595706214
20511035 2 18041289789380329392
21524375 3 18334573559644186768
23419403 2 16602448966331444834
430814 3 18411971447377319800
576247 118 17185308738785149055
5845 1 9765316898880691419
7364860 26 18052543170948101793
81228 2 17768264757197990587

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
3.4
3.04
1.68
4.07
0.6
-0.02
-0.79
0.43
-3.39
-0.43
0.04
0.12
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.325

> <PUBCHEM_SHAPE_VOLUME>
171.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$