139590227
  -OEChem-04082401353D

 35 36  0     1  0  0  0  0  0999 V2000
   -3.6875    1.9415    0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    1.3376   -1.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    1.6229    0.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -1.6655    0.6370 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7696   -1.7080    1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -2.4917   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -0.2214    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    0.6867   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361   -0.9649    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    0.3267    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    1.9699   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    0.1818    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    2.6006    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374   -3.9271   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -2.4580   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    1.6012    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    1.1677   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.1105    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673   -2.7249    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461   -1.2148    2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -2.0778   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -1.6103    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -0.7706    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    2.7142   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922    1.7418   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -0.5007    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721    3.4417   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    2.9749    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240   -4.3632    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -3.9975    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219   -4.5596   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -2.7693   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970   -3.1403   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -1.4659   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    1.8949   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  1  0  0  0  0
  2 35  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139590227

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.12
11 0.14
12 -0.14
13 0.06
16 0.49
17 0.71
2 -0.65
26 0.15
3 -0.57
35 0.5
4 0.14
7 -0.14
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
0851FA5300000001

> <PUBCHEM_MMFF94_ENERGY>
33.2988

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.599

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18195809565769031966
11578080 2 16121922089842414035
12035759 4 18267840862012714687
12423570 1 17978772541988950227
12524768 44 16898192150779770089
12553582 1 17545614799635645198
12696612 119 17685212777042502489
13140716 1 18335981969651320819
14648413 74 17762062034364888153
14761567 1 16456020848193342340
14817 1 16695206146557294343
15906896 17 18189909796849149051
16945 1 18123192573837033754
17990270 104 17688870830900794361
19765921 60 17172334913757349666
20511035 2 18188494566659990712
20645476 183 17314819453322514172
20645477 70 18047467830076021189
20871998 184 18267318696952268881
21041028 32 17400368235506503387
21524375 3 18335986380604046896
22112679 90 18122038030793599850
22620623 9 17843139231422706196
22721475 48 16253902478946119683
2334 1 18408042935233268497
23402539 116 18054778752775425518
23419403 2 16460875857760603282
23557571 272 17914342531086461116
257057 1 17475791434404470616
2748010 2 18335717017413784425
3060560 45 18124313800724532670
53812653 217 18194134120670627290
5939293 188 17542215766496034152
7364860 26 17979637827337770721
81228 2 18052542358872040624
84936 31 17054690137539458095

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
4.04
3.92
1.15
0.02
3.2
0.14
-3.57
0.09
0.7
0.68
-0.49
0.09
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.514

> <PUBCHEM_SHAPE_VOLUME>
185.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$