70599913
  -OEChem-04262404593D

 48 48  0     1  0  0  0  0  0999 V2000
    3.8000   -0.3826    0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    2.3534    0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -2.1690   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6536   -0.7418    1.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687   -0.4709   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5846    0.1080   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146    0.6375   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6395   -0.9985   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    0.0867   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0534   -0.4220   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241    1.1648    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1045   -1.5203   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909    0.7562    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9717   -0.1949   -0.8188 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7522    0.5566   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527   -0.5902    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    1.7200    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913   -0.0090    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -0.9728    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    1.3374    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    0.7828   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262   -1.0313    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250   -1.0431   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0357   -1.1673    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7243    0.7909   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7172    0.6969    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373    1.3303   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785    1.2238    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5209   -1.5773   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4862   -1.6909    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.4374   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871   -0.6202    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1710    0.1711    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2212    0.2523   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0349   -2.1147   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1078   -1.0855   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9846   -2.1924    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316   -0.8835   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0443    1.2289    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    1.1487   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882   -1.3744   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    2.7742    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -2.0230   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910    2.1162    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3571    1.4718   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688    0.2484   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679    1.3749   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5989   -2.7078    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3 22  1  0  0  0  0
  3 48  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70599913

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
74
6
66
23
73
72
77
76
40
58
104
82
53
89
28
27
75
64
84
70
108
18
39
68
97
62
57
55
30
36
34
83
46
79
67
56
94
48
12
61
81
43
106
86
113
31
11
60
42
37
99
45
107
101
50
100
95
9
103
93
13
38
112
109
85
80
87
78
102
10
44
54
17
8
69
90
49
110
7
16
111
92
20
5
15
41
114
19
35
14
91
98
29
96
21
63
51
47
65
2
32
88
22
25
33
4
52
26
71
59
105
3
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
11 0.42
13 0.09
14 0.06
15 0.28
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 -0.15
22 0.66
3 -0.65
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.15
48 0.5
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 22 anion
3 5 7 9 hydrophobe
3 6 8 10 hydrophobe
6 13 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
043544E900000001

> <PUBCHEM_MMFF94_ENERGY>
40.1925

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.819

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11455890269596490565
10299344 5 18411140242999888693
106641 1 17346594192376565186
11315181 36 12035447226165894709
11638347 137 14405193858525845781
12236239 1 18187086122809888260
12592606 108 18341611560398276711
13685833 64 18272933825394164177
13862211 1 18412263909381364584
13885169 127 18412825755950573713
14123256 10 18333732425001336223
14251764 18 18413392029791457201
14251764 46 18410292523059655367
14344974 52 14057006070810770487
15461852 350 12685102492862554385
15690457 1 18273210916011229351
18006028 8 18273214205892933017
1818759 1 18411986875659671051
18335252 98 18202563961174236006
20554085 129 12901823969190213564
21150785 3 16805040735827924885
21267235 1 18341896299164919317
21315763 28 18412263943936613017
22224240 67 15770055034438550309
22956985 138 17839467683574521982
23035841 295 18342175566243408375
232437 2 18410576206863184399
23559900 14 18187646976276255577
23569917 315 18339646612518290182
246663 6 18202568388858101007
3009799 131 14056722344057848045
335352 9 18411139169026047303
34797466 226 17275388725195423428
4325135 7 18259987080662303639
5283156 175 18334295357569211975
5758199 1 8646773300912695253
59682541 35 18060131063604697218
59755656 520 17458059391720544203
8209 1 18113899373337643719

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
28.63
1.65
0.82
42.36
0.2
0.03
-15.88
3.42
-0.7
-0.11
-1.32
0
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.498

> <PUBCHEM_SHAPE_VOLUME>
254

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$