70464223
  -OEChem-04232402213D

 65 66  0     1  0  0  0  0  0999 V2000
   -6.4324    1.3586    1.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -1.8814   -1.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -1.9821    0.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7143    2.2057    0.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1741    0.2275   -0.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507    2.6477   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164    1.2441    0.0724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7009    3.6481    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1247    0.2888   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    3.3202    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127    3.2916    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062    0.0152   -2.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    3.0488    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998   -0.6495   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    3.0565   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -2.2861   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288   -1.9244   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007   -3.0590    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -2.3358    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -3.4705    1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -3.1089    1.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -1.1908   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.9340   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624   -0.0068    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972   -1.6230   -1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904   -0.4580   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360    0.2311    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -1.3849   -1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3229   -0.2089   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    0.8911    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3789    1.0290    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725    2.6041   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1983    3.0597   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    0.8215    0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566    4.6365    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099    3.7447    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -0.6542   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0719    0.7070   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491    2.3633    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737    4.0827    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    2.4990   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019    4.2428   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416   -0.6601   -2.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    0.9309   -2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378    3.8233    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    2.0844    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326    0.0500   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095   -0.8575   -2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5539    0.4701    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053    4.0182   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    2.2694   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    2.8899    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193   -1.3548   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7457   -3.3427    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212   -4.0721    2.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -3.4320    2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -0.2221   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327   -1.7168   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    0.5300    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -2.3496   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    0.9465    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -1.9308   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454   -0.9844   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455    1.7104    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6850    2.3471    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 49  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 31  1  0  0  0  0
  4 65  1  0  0  0  0
  5 31  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 18 20  2  0  0  0  0
 18 54  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 59  1  0  0  0  0
 25 28  2  0  0  0  0
 25 60  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 30  2  3  0  0  0
 29 63  1  0  0  0  0
 30 31  1  0  0  0  0
 30 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70464223

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
17
111
31
87
49
73
3
63
84
131
122
42
138
119
46
1
115
47
60
38
32
137
89
52
91
28
58
72
37
56
121
94
27
134
96
101
53
100
68
16
75
125
67
140
41
110
7
26
141
145
43
107
124
36
112
82
133
30
35
80
86
24
5
118
13
74
45
95
12
106
19
25
22
105
130
123
33
23
15
29
69
4
79
6
44
40
104
88
20
76
34
65
116
147
97
39
109
59
50
143
113
8
85
99
108
132
57
48
81
93
117
129
103
139
70
9
66
92
83
114
142
126
98
51
55
102
62
128
64
78
77
90
144
71
21
120
61
14
11
18
146
54
135
127
10
136

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.68
14 0.28
16 0.08
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 -0.15
22 0.42
23 -0.14
24 -0.15
25 -0.15
26 0.03
27 -0.15
28 -0.15
29 -0.18
3 -0.36
30 -0.14
31 0.71
4 -0.65
49 0.4
5 -0.57
53 0.15
54 0.15
55 0.15
56 0.15
59 0.15
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.5
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 31 anion
5 6 8 10 11 13 hydrophobe
6 16 17 18 19 20 21 rings
6 23 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
043332DF00000002

> <PUBCHEM_MMFF94_ENERGY>
76.7576

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.878

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 18410296917365483619
10454371 7 18130791131562595492
11476731 118 18271801393528594552
11756154 5 18261119612499765961
12539745 222 17023194876333656067
13383665 225 18262256469274668388
13726171 33 17843409480178377193
14040221 310 17845359102866341790
14394314 77 18340772525257163921
14765038 42 17986403200537361825
14931854 50 18338500947381850957
15021287 119 15068619418061608142
15145343 4 18337377358194715676
15406563 42 18059859419855515927
15975801 100 18043238064066937040
17627616 140 18046340826267235331
20766409 102 18120385499757682564
21133410 62 18115019677414192485
21424621 283 18335702697935174011
21756936 100 18408324376626278771
395649 100 18408322212020348696
4073 2 18410014325902978190
437795 83 18060702797257108704
445580 204 18411416194063081300
44802255 64 17775283889211795215
469060 322 17604719855009868189
5047190 69 18410855481882956872
5171179 24 17845359123813962969
59567204 34 18413106156172753437
636775 72 18411134770990566120
7226269 152 18334570248334917895
7288768 16 17896610496965199035

> <PUBCHEM_SHAPE_MULTIPOLES>
608.62
21.24
4.91
1.5
46.73
1.57
-0.15
12.27
-1.73
-7.61
2.38
-1.86
-0.86
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1242.851

> <PUBCHEM_SHAPE_VOLUME>
351.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$