71083608
  -OEChem-05062406503D

 34 34  0     1  0  0  0  0  0999 V2000
    5.1889   -0.7326   -0.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1169    0.9862    0.9528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014   -0.9591    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214   -1.0872    0.1568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1685   -0.0188   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247    0.0382   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -2.1322    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344    0.2274    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    0.9778    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -0.8482   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606    0.8363   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    1.0309    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.7950   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863    0.1443    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710    2.1333   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    0.1987    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -0.6254    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -1.9579    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795   -1.4439   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    0.9980   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754   -0.3286   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586   -1.8496    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -3.1076    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0835   -2.2559    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443    0.6913    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    1.6721    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -1.5857   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9544    0.3778   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    1.7698    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -1.5041   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313    2.5312    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999    2.8756   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6440    2.0004   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587   -0.6877   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 34  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71083608

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
66
64
43
5
59
70
36
21
61
41
51
6
74
39
34
60
58
35
73
49
68
55
12
62
44
53
9
48
67
65
32
19
72
45
24
71
15
37
7
46
11
29
40
16
38
17
2
25
23
42
69
3
52
8
50
56
54
33
63
26
28
57
31
4
20
14
27
10
18
47
13
30
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 -0.15
11 -0.29
12 -0.15
13 -0.15
14 0.09
15 0.14
16 0.63
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
34 0.5
4 0.14
5 0.14
6 -0.14
8 -0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
043CA65800000001

> <PUBCHEM_MMFF94_ENERGY>
31.9303

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.613

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15267341825060188299
10912923 1 16950566626838440110
11089746 13 15913323585565398610
11471102 20 17703790319084687676
11545043 162 18335140933745868931
117890 112 18410853243951774637
11796584 16 18260832566508094474
12236239 1 16008749104444328269
124424 183 18272652359434539137
12500047 106 18408603669521953403
12507557 5 18060421360823924953
13675066 3 18271809068106832314
14251718 22 10591756589046524094
14251731 8 18335423452167425997
14252887 29 17917162658067999038
14350574 20 10665232531493454045
15242439 84 18413671296812170661
15375358 24 18343303660667653223
16079462 125 18272638056893244008
17844677 252 18261401103828449433
18186145 218 13767929069560907167
19489759 90 18408318900410594379
200 152 16558749001561130153
20279233 1 18342746221436893055
20645477 56 18334579019465030437
20645477 70 17632018537682327983
21054139 6 13470396764793072557
21150785 3 10519699047218247208
21421861 104 17387401346808104770
220451 1 17095241410920304426
22485316 2 18334012795844741938
23402539 116 18113894978895114031
23402655 69 17560797693831879381
23557571 272 18410296939029788731
23559900 14 18337397045712253774
26918003 58 18413670210064222970
312423 11 16806465771669870383
3545911 37 18412829075653831723
4072396 5 18059000697470020874
4214541 1 18334577958201867961
5104073 3 17676491708488266369
542803 24 16732704947529983948
59755656 520 18187638086632644415
633830 44 18261666073356410150

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
12.64
1.67
0.99
1.33
0.05
0
-3.19
0.78
2.66
0.26
-0.16
0.13
1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
641.772

> <PUBCHEM_SHAPE_VOLUME>
185.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$