70506159
  -OEChem-04252411413D

 31 32  0     1  0  0  0  0  0999 V2000
   -0.2381    2.1674   -0.4759 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -1.9724   -1.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682   -0.9763   -0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594   -1.7844   -0.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -1.5056    1.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -0.3422    0.1391 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    0.8978    0.4379 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9231    0.2893   -0.2821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3737   -0.2627   -0.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8190    1.2116   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -0.9412   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    0.0043    0.4768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4050    1.6014    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975    1.5820   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -1.2353    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    1.2662    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    1.0696    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    0.7722   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -0.5974   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717   -0.4039    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008    2.6789    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406    1.3379    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    1.0971    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614    2.6456   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283    1.0116   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    1.3665   -2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    1.6558   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    1.0512    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921    2.0506    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701   -1.1453    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023   -2.4261    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70506159

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.23
11 0.58
12 0.28
15 0.66
2 -0.57
3 -0.68
30 0.4
31 0.5
4 -0.65
5 -0.57
6 -0.59
7 0.44
8 0.05
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0433D6AF00000001

> <PUBCHEM_MMFF94_ENERGY>
41.6967

> <PUBCHEM_FEATURE_SELFOVERLAP>
49.46

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340483374856643452
11132069 177 18408599249731664952
12138202 97 18261664866502170695
12382932 28 18339647749966276640
12491281 212 17416966119320577057
12524768 44 18196096542704350493
12532896 13 18042682802499743669
12932764 1 17894913975765570064
13024252 1 15936413325564698241
13140716 1 18339928112857525162
13296908 3 18342459244659544224
13380535 21 18198920122934754070
13380535 76 18267576918801946270
13544592 271 18341037567002580548
14614273 12 18260261928472769487
15219456 202 18342460313858578558
15309172 13 17988362667300775010
15375462 6 18408885178863306964
15490181 7 17829047611449670185
15852999 172 18264191531200728431
16945 1 18267588996382163220
18175812 5 18413106135145868332
18534176 82 18261388914695289925
200 152 17845925316931331391
20510252 161 18342455980110015688
20525323 117 18412830196086485987
20588541 1 18340204068463916477
20715346 28 18413387657446236352
20871998 184 18341612641674656197
21061003 4 18059303157129386944
21501502 16 18263092148490965181
22802520 49 18198916802893457374
2334 1 18338518663441775996
23388829 49 18197496439949621165
23402539 116 18335972173248000455
23419403 2 15333726111113573671
23493267 7 18260546671940801800
23557571 272 18408329882246468172
23559900 14 18337380536348194962
2748010 2 18340779156121367678
5104073 3 18411414008636936984
6333449 129 18411980221979531797
81228 2 18189070758308815297
8809292 202 18335987454561914690
9709674 26 18199465463659607014

> <PUBCHEM_SHAPE_MULTIPOLES>
304.66
5.84
2.23
1.12
4.77
0
-0.11
-0.12
-0.53
-1.17
0.16
-0.59
0.01
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.838

> <PUBCHEM_SHAPE_VOLUME>
181.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$