70410516
  -OEChem-04242405103D

 43 44  0     0  0  0  0  0  0999 V2000
    4.9995    2.7868   -0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    2.3320    0.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6809    1.2643   -0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0101   -0.8425   -0.8924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -0.6890    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   -0.5228   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -0.3254   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628   -0.8883    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -0.4925   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -0.6547    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.6066   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   -1.7726   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502   -1.6728    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034    0.5786    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2374    0.4255    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871   -1.4574   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.7941    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8823   -0.2239   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081   -1.9537   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913   -0.8547    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472    1.9541   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2764    0.0009   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0396    1.6075   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.0621    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -1.7268    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -1.1458   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    0.5169   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -0.9718   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.6863   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249   -1.9404    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -0.3109    1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717   -2.6377   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -2.6372   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345    1.3797    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8597    1.2715    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -2.2637   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5611    1.7701    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4395   -2.9505   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8322   -0.9960    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207    3.6917   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2210    1.5410   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7211    0.9503    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2078    2.6382    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 40  1  0  0  0  0
  2 21  2  0  0  0  0
  3 22  1  0  0  0  0
  3 23  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 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 19  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70410516

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
63
61
140
98
120
38
131
145
34
143
55
13
134
45
123
9
18
49
68
21
139
42
35
132
1
27
71
119
138
87
53
56
128
25
130
79
92
82
95
16
142
91
86
96
88
144
22
26
78
127
67
33
54
122
114
104
124
3
40
90
17
94
97
100
75
64
30
12
125
69
84
59
11
43
99
74
141
24
80
65
7
10
83
115
108
107
136
36
103
137
117
129
89
60
105
109
113
57
133
44
72
8
116
102
29
93
23
20
118
81
106
111
101
31
77
51
14
66
39
85
15
58
28
121
41
46
112
48
70
52
73
62
47
50
76
5
2
32
19
135
37
110
6
126

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.65
10 -0.14
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 0.63
22 0.63
23 0.28
3 -0.43
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.5
7 0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 acceptor
3 1 2 21 anion
4 5 6 7 8 hydrophobe
6 10 13 14 16 17 18 rings
6 9 11 12 15 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0432611400000004

> <PUBCHEM_MMFF94_ENERGY>
64.5285

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12757154563371988211
10595046 47 18343303712223097866
10835480 77 18335419135715010324
11089746 13 18334013886935110290
11135609 127 18201148949295940432
11315181 36 17561365080776557643
11719270 70 17775565317117918846
12236239 1 18410011040068328471
125118 31 18333453140173662229
12516196 113 12031786959265672355
13167372 99 18412830157310740432
13740195 50 18335428964040172193
13878862 14 18337657711825798524
13914758 101 18335419028541002337
14344974 52 18335414657520147621
14617045 38 8790885190168993736
14933364 13 18334859424467396219
15183329 4 18341618109389674064
15419008 47 17749103378982406149
15716309 27 8430314636969334339
18335252 114 18411692167445506061
20157964 124 18413392038360617374
20281389 69 18113617863816662917
21315763 28 18411698790453796975
21315764 268 18407757045146806996
21623969 137 9151175371939775444
221357 26 18409729543595701768
23198884 109 18410011027531469179
23559900 14 18130216155795067889
2838139 119 18335699421539570829
29717793 49 18273218582090041910
3004659 81 18413107252006183506
34797466 226 14836125489813378152
4073 2 18041847328150172978
4325135 7 17846779602515654598
44555599 121 18343029856782641169
5385378 56 16660639601245230403
57724786 102 16588879012811973348
59755656 215 17749106656337623922
59755656 520 17313103060222421507
9971528 1 17894916265188685660

> <PUBCHEM_SHAPE_MULTIPOLES>
449.85
23.08
2.15
0.86
16.88
1.03
-0.04
4.04
3.33
-2.28
0.22
0.14
0.03
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
947.354

> <PUBCHEM_SHAPE_VOLUME>
252.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$