70588376
  -OEChem-04182421523D

 36 37  0     1  0  0  0  0  0999 V2000
    4.5220   -0.7033    1.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896   -2.9113    0.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -1.8987   -1.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    0.6858   -0.4722 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7828    0.9653   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    1.4821    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897    1.7579    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    1.0234   -1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    1.1657    1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    1.2817   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    1.4241    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130    1.8605    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667    0.5257    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -0.6056    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984    0.0010   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423   -0.0838    1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058   -1.1331   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496   -1.2179    1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -1.8769   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815   -1.7425   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    0.5546   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238    2.4922   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621    2.2574    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209    0.8735   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    1.1181    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    1.3388   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750    1.5747    2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0265    2.0177    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214    2.7912   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    1.6815   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514    0.4703   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897    0.3134    2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6672   -1.5395   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196   -1.6927    2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5107   -2.6250   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -3.7639    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  1  0  0  0  0
  2 36  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70588376

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
12
11
4
9
5
37
34
33
14
29
35
36
27
38
26
30
19
6
24
13
22
25
2
17
8
21
31
18
15
3
20
7
16
10
28
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 -0.15
13 -0.14
14 0.51
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.72
2 -0.65
20 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.5
4 0.2
5 -0.14
6 -0.14
7 0.29
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
043517D800000001

> <PUBCHEM_MMFF94_ENERGY>
50.8266

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.591

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18268147750453716760
10447042 23 18341603858740823271
10498660 4 8358259216179739271
11089746 13 11239729521875932505
11405975 8 18338799992258015745
11595378 159 16056887892129398803
11796584 16 18336260167931974467
12363563 72 17822017497025740629
12553582 1 17989490735960542949
12596602 18 16773795943428433843
12633257 1 16917071100852883915
12670546 177 16660938779892200044
12824470 246 18343026562347078457
12892183 10 17846775178926420504
13103583 49 17775017816462060507
13167823 11 18342742909584532549
13544653 18 18410013243091080649
13583140 156 17774424010788780352
13590594 115 9870931055671018598
13675066 3 13542474180331872193
1420 369 18410860971003992111
14251757 17 17822014228671952883
14289901 80 18343303652009556288
14341114 328 17632582681504567280
146900 427 17845937462883145080
14787075 74 17988082334685567240
14848178 5 18262226742524325162
15163728 17 8357682088196272714
15239154 128 9727628406091626241
15295992 7 11671783796852120988
15375462 189 18060421330448053497
15537594 2 18201165446127914663
1813 80 17894642452259863013
18186145 218 14851615387802951429
19141452 34 18118687617195631349
193927 3 18261683614092576235
19862831 5 15719389534040628977
20281475 54 18342740702082268225
20645477 70 18186240645290807584
20671657 53 17458628938622087837
20775530 9 17903361403079776218
21315759 227 18041002873055166515
21475661 188 11312060928632069827
21503847 285 10375878467464324414
21673915 165 18341049708880355687
22393880 68 16226597602593059601
22620623 9 17096641003033136509
22907989 373 12397455987017576177
231179 274 10087649177892002253
23503958 8 18410576163206571513
235170 7 17458060478046070015
23559900 14 18268423543183010904
27216 239 10663818594675261165
33382 64 18336272339943125267
3472631 163 8718285511635164435
392239 28 17559368388982411378
4259306 186 18335978744526461479
4340502 62 18199184160988250016
46194498 28 17024029444556352047
463206 1 18267302230581224435
4921388 177 17022910060262375835
5104073 3 18342738490036987376
633830 44 16298682576599626477
76465 3 18343577469370249053
9709674 26 18334303049792407218

> <PUBCHEM_SHAPE_MULTIPOLES>
393.98
10.57
2.42
1.34
4.02
1.26
-0.04
5.47
1.14
-1.67
0.07
0.66
-0.03
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
841.348

> <PUBCHEM_SHAPE_VOLUME>
216.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$