70626373
  -OEChem-04182403273D

 45 45  0     1  0  0  0  0  0999 V2000
    1.6717   -1.8773   -0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.8984   -0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -0.9524    1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    1.7076    1.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334    0.5104   -0.1566 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2939    0.6223   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    0.5128   -1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766    0.9228   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147   -0.4384   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888    0.8186   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016    0.6835   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    0.6592    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109   -0.8345    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930    0.7816   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932    0.7572    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    1.7359    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049    0.4023   -1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2291   -0.2232   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3604   -1.2885    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550   -3.1833    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   -4.2149   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954   -0.3220   -2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    1.4320   -2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989    1.5084    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    1.5131   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -0.9951   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    0.6574   -2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    0.6114    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    0.8260   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    0.7893    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    1.2410   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446   -0.5291   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    0.4108   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7578   -1.1810   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5053    0.3572   -1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5870    0.3160    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692   -2.1993    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -1.6100    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395   -0.7425    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -3.3447    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659   -3.2677    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    3.6816    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -4.0544   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -4.1305   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -5.2276   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  2 42  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70626373

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
84
99
43
34
115
36
15
127
122
103
32
93
68
40
24
46
116
16
51
55
128
90
4
110
30
117
62
72
70
27
80
79
61
29
82
42
19
111
48
83
14
78
96
81
107
44
129
39
5
52
85
95
65
58
75
33
67
49
21
28
113
114
88
17
105
50
35
37
66
97
109
76
108
63
87
53
8
69
20
86
123
112
64
98
56
92
2
118
71
6
18
45
94
100
26
57
101
31
120
7
54
23
25
121
89
74
126
11
12
124
3
77
47
41
73
119
22
60
13
38
91
10
9
59
106
102
125
104

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.14
11 -0.15
12 -0.15
13 0.66
14 -0.15
15 -0.15
16 0.66
2 -0.65
20 0.28
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.57
42 0.5
5 0.27
6 -0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0435AC4500000001

> <PUBCHEM_MMFF94_ENERGY>
47.0806

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.588

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18410583894094898225
114674 6 18261110708558730027
12107183 9 17695074297570582169
12596602 18 16845283982496947147
12616999 72 18187372025333164422
13533116 47 18339645538996959939
13583140 156 18200015266997976277
14289901 80 18342173397538424105
14787075 74 17628069319796406081
14863182 85 18339922611231863158
14955137 171 18339635643213228474
15295992 7 11599996657384837599
15422964 175 18123459480316519718
16945 1 18341040831351688524
17134984 74 18196920279727259551
17349148 13 14201664365426800825
17859628 70 18340769243548351447
18186145 218 18343304760422263745
20645477 70 18260546693521353915
21285901 2 17749103371151437847
21452121 199 18046344124591401386
2255824 54 18411420626622701340
23419403 2 17175416579358202544
23557571 272 17676763185271410757
23558518 356 17193734798958239205
23559900 14 18408039615572026521
239999 70 18131077072967229485
3060560 45 18335709372773021948
3286 77 18261383417105690801
4340502 62 18200025282671390769
495365 180 18339917212114619865
6442390 28 18194687187946472678
7097593 13 17984708813994059665
81228 2 17471014048282583218
8988823 20 18341884213221790189
9709674 26 18335139748662234907

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
9.06
3.09
1.44
14.28
4.02
-0.07
0.57
-0.34
-3.46
0.04
-0.91
-0.31
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
831.453

> <PUBCHEM_SHAPE_VOLUME>
237.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$