185109
  -OEChem-04272401243D

 36 36  0     0  0  0  0  0  0999 V2000
    0.7408   -0.6626   -0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -0.8613   -2.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170    2.7775    0.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    1.9146   -1.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -0.5653    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -0.6157   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    0.6561    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322   -0.6826   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620   -0.6061    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905    2.0106    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -0.7600   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995   -0.7259   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298    0.4774    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -1.9300    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    0.4779    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366   -1.9295    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9909   -0.7257    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    1.7507   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192   -1.4483    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815   -1.5343   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296    0.2168   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.6299    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    0.5781    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -1.6281   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    0.1395   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485   -1.4011    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362    0.3522    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6087   -0.7675    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    2.1166   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751    2.1695    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    2.8102    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247   -2.8711   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792    1.3970    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -2.8667    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9329   -0.7260    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    3.6307    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 18  1  0  0  0  0
  3 36  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
185109

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
11 0.63
12 0.09
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.63
2 -0.57
3 -0.65
32 0.15
33 0.15
34 0.15
35 0.15
36 0.5
4 -0.57
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 9 hydrophobe
3 3 4 18 anion
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002D31500000001

> <PUBCHEM_MMFF94_ENERGY>
46.7961

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18409445899338844386
12251169 10 18412548712367015791
12403814 3 18201714098013718959
12633257 1 18342468018818905137
13083527 12 17622166085165105471
13296909 8 18041278781526752055
13583140 156 18337659837475595190
13675066 3 18202557372557442386
14341114 176 18335706048578929088
15209289 33 17894632552318132250
15309172 13 17275107240663206367
15653759 3 18410572877466672354
18219364 16 17632292354663407106
19049666 15 18054516811204618422
200 152 13912322382702668870
20681677 274 18188770673107026906
21033648 29 17345456133981804002
21650355 55 18335145331971955091
21652331 79 18340487875982363264
2297311 6 18337689550164928542
23402539 116 18412541020761337271
23559900 14 18264500502674665054
27216 239 18131345285053261857
2748010 2 17685805440376093607
43471831 8 17112142291976915949
6786 2 16377728507619203981
7097593 13 18043243540213101402
81228 2 18189919542794250319
84936 182 16965746158308150429
90316 7 18186807959052645701

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
8.99
2.23
1.31
9.85
1.31
-0.39
-2.12
3.74
-1.39
0.07
-0.13
-0.06
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
709.602

> <PUBCHEM_SHAPE_VOLUME>
200.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$