3025920
  -OEChem-05112412513D

 30 32  0     0  0  0  0  0  0999 V2000
    0.7249   -0.6308   -1.3023 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    0.3112   -2.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -1.9776   -1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -0.7680   -0.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -1.6291    1.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -2.9136    0.5088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089    0.1804   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121   -0.3808    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614   -1.8293    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    0.1088   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791    1.4423   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    0.3460    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -0.7091    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    1.4847   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    2.1518   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501    1.6150    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408   -0.1276    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154    2.0660    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    1.2598    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    1.9001   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829   -0.0620    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492   -1.7901    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    2.1287   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975    3.1421   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313    2.1912    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -3.7098    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -2.9992   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -0.7551    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    3.1465    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7569    1.7126    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3025920

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.29
10 -0.01
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
28 0.15
29 0.15
3 -0.65
30 0.15
4 0.32
5 -0.57
6 -0.88
7 -0.15
8 0.23
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 6 donor
5 4 5 7 8 9 rings
6 10 13 14 17 18 19 rings
6 7 8 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002E2C0000000001

> <PUBCHEM_MMFF94_ENERGY>
46.4485

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.569

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 16103317742998523616
11370993 70 18335692819552312241
11640471 11 16200156464878490488
12077114 3 18408879642149614360
12251169 10 18187362159972860680
12363563 72 12829474978900620248
12633257 1 18333723611712932672
12892183 10 18040713688447979704
13004483 165 17765697410469582406
13134695 92 17556873420683529630
13571099 52 18272933791118763431
14787075 74 18201437021695494905
15209289 33 17022615365139016696
15775835 57 16845567625951775768
16945 1 18189617322719409238
17349148 13 17603873316966245267
17804303 29 18115314362686834614
1813 80 15285923499145846458
18186145 218 18057901168366677739
19049666 15 18049729511844186813
19765921 60 15123511389115756511
19862831 5 13542469747698568040
20361792 2 14418126340182772206
20871999 31 10663824070310138345
21475661 188 18196365914527290873
21524375 3 18272643567209216247
21713013 43 9079122175969308808
21731228 192 18411976975015930586
21731516 1 13984657057891767804
21756936 100 17981601882504246600
23175994 123 17699311892356000974
23382010 3 14404886012312709078
23402539 116 18196643206706716599
23419403 2 16595597818984233431
23557571 272 18267888222775277639
23559900 14 18264508220625017846
27216 239 17986101036032876920
2748010 2 18190199922454190935
3082319 5 11023839383006770192
351380 180 18411410692331684169
4340502 62 18338804416939006697
474 4 18202000976128100369
49207404 50 18337686255898288161
58807428 26 18187931642735024691
7097593 13 18040988570929446184
7364860 26 17977105656839487419
90316 7 17530682104485508221

> <PUBCHEM_SHAPE_MULTIPOLES>
368.18
6.86
2.48
1.46
1.18
0.62
0.58
-3.94
-3.29
-0.37
-0.14
0.35
0.2
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.419

> <PUBCHEM_SHAPE_VOLUME>
200.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$