70635577
  -OEChem-04262401123D

 37 38  0     0  0  0  0  0  0999 V2000
   -0.7609    2.5467   -2.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    3.0025   -0.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391   -0.3418    0.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499   -1.8807    1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -0.8196   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -1.3306   -1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    0.0129    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    0.4159    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -2.7924   -1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -1.1937    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    0.4713    1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    1.5740   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   -0.3771    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -0.7353    1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247   -3.3156   -2.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335    0.0972    2.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -0.0121    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    1.9391   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534    1.1460   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    2.4320   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -0.8387    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -1.2494   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835   -0.7164   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -2.8909   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -3.4275   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -1.8410   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    1.1211    2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -1.2801    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894   -1.0262    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099   -4.3590   -2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -2.7317   -3.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -3.2668   -3.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556    0.4542    3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    2.8409   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    1.4676   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    3.1243   -2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863   -0.9065    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 36  1  0  0  0  0
  2 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 37  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  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
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70635577

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
9
12
8
11
10
5
6
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.65
10 -0.15
11 -0.15
12 0.09
13 -0.15
14 -0.15
16 -0.15
17 0.09
18 -0.15
19 -0.15
2 -0.57
20 0.63
21 0.63
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
33 0.15
34 0.15
35 0.15
36 0.5
37 0.5
4 -0.57
5 -0.14
6 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 2 20 anion
3 3 4 21 anion
6 5 7 10 11 14 16 rings
6 8 12 13 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0435D03900000001

> <PUBCHEM_MMFF94_ENERGY>
67.6759

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.787

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18056167363116194217
12035758 1 17186743623076405299
12236239 1 18270691972998933067
12403259 327 16702305680405890730
12422481 6 18121794837313955889
12553582 1 18334007324620818402
12633257 1 17275107262148456450
13134695 92 18190185762074129461
13140716 1 17682406093851991840
13931106 250 17981849091603505494
14817 1 11520567718081792245
16945 1 18335155184141401689
1813 80 18262255360323538790
20600515 1 16988295273281855801
20602899 9 17557107697889954487
22112679 90 18198341960375942918
23175994 123 17458350775043790417
23419403 2 17263866693021891735
23598288 3 17970616403626105698
23598291 2 18195252341028342798
266924 78 17177148679064565903
2748010 2 17764040064214754191
352729 6 18049715214272890524
465052 167 18119547650522337563
6992083 37 18270966863738160935
77492 1 18198358431607256249
81228 2 17749379334942016680
84936 31 16591986322744938485
90525 40 18412544275639418815

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
5.91
3.2
2.11
3.89
1.18
0.38
1.7
-3.87
-0.64
2.86
-0.86
0.37
-1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.519

> <PUBCHEM_SHAPE_VOLUME>
224.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$