58618681
  -OEChem-05092413113D

 28 29  0     1  0  0  0  0  0999 V2000
    0.2095    2.1048   -0.4477 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887   -2.1209   -1.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958    0.7732    0.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403   -1.5829   -0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -1.4465    1.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   -0.4275    0.1138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    0.7391    0.4268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4449    1.2841   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303   -0.2204   -0.3493 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2025    0.0437   -0.3226 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1981   -1.0994   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585   -0.3662    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    1.6941    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    1.7610   -1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105   -1.1363    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923    0.8784    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -0.5335   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722    0.5251   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170   -1.1137   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459   -0.7821    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788    2.7830    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    1.3568    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    1.2707    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723    2.8425   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    1.2710   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226    1.5318   -2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    1.4161    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -2.1860    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  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 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  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
M  END
> <PUBCHEM_COMPOUND_CID>
58618681

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
11
9
10
5
7
2
8
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.05
11 0.58
12 0.28
15 0.66
2 -0.57
27 0.4
28 0.5
3 -0.68
4 -0.65
5 -0.57
6 -0.59
7 0.44
8 0.23
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 4 5 15 anion
3 8 13 14 hydrophobe
4 6 7 10 11 rings
7 1 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
037E733900000001

> <PUBCHEM_MMFF94_ENERGY>
40.5613

> <PUBCHEM_FEATURE_SELFOVERLAP>
49.46

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18409728439615020368
12138202 97 18262508187551835109
12382932 28 18339647732955186528
12491281 212 17130140901764917329
12524768 44 18124321505900993316
12532896 13 18042965359713299885
13024252 1 15719396109788442561
13380535 21 18127427665120463422
13380535 76 18267293240654751292
13544592 271 18341317921193241524
14115302 16 16805608126477239675
14614273 12 18261108539388319797
15219456 202 18270967834469387110
15490181 7 17757272578899140737
15852999 172 18192695770361434310
16945 1 18199208336710020199
18380122 1 18341623624090960070
18534176 82 18261106340133130948
200 152 17917699228247515709
20201158 50 18411416224307408367
20525323 117 18412548703776951339
20588541 1 18268144271218593940
20871998 184 18413387648355142076
21061003 4 18059583524168052560
21501502 16 18340769217640962378
22802520 49 18055085263105877182
2334 1 18339369577919766742
23388829 49 18269836591338170860
23402539 116 18335408110813653463
23419403 2 15333441324595777991
23557571 272 18409175389613801812
23559900 14 18265321817087065626
2748010 2 18269005201713235030
6333449 129 18340484482620413828
81228 2 18261692388863599905
8809292 202 18264493880024673394

> <PUBCHEM_SHAPE_MULTIPOLES>
284.08
4.93
2.25
1.15
4.11
0
0.09
0.16
0.63
-1.23
-0.24
-0.49
-0.05
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.531

> <PUBCHEM_SHAPE_VOLUME>
168.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$