69625661
  -OEChem-04262414123D

 48 48  0     0  0  0  0  0  0999 V2000
   -1.2199   -2.3967   -0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    2.2165    0.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -2.4137    0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8061    0.9215   -0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -1.1221    1.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402   -0.0625   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852    1.3949   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184   -1.0261   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923    1.9209   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -1.7864   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303   -1.1262    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    2.4897    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599   -2.7800   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    2.9666   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    2.6960    1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -0.1092    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    1.2270    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861   -1.0991    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -0.4746    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382   -1.5626    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521    1.5735   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954   -0.7528   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -1.2780   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    0.5835   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3788   -0.3797   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688   -0.1205   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193    1.4911    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696    2.0136   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361    1.8381   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -1.6891   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013   -0.4021    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370   -2.1241    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751   -0.9098    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -3.7550   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040   -2.9350    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    2.7950   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    2.4402    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    4.0407   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900    2.3613    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231    3.7599    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741    2.1500    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -0.0117    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139    2.6146   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9629   -1.5177   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -1.7313   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    3.0731   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941   -2.9463    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8575    1.8857   -0.8291 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 17  1  0  0  0  0
  2 46  1  0  0  0  0
  3 18  1  0  0  0  0
  3 47  1  0  0  0  0
  4 24  1  0  0  0  0
  4 48  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  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  2  3  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  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
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  3  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69625661

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 -0.29
11 0.14
12 -0.28
13 0.42
14 0.14
15 0.14
16 0.03
17 0.08
18 0.08
19 -0.18
2 -0.53
20 0.71
21 -0.15
22 -0.15
23 -0.14
24 0.08
29 0.15
3 -0.53
30 0.15
4 -0.53
42 0.15
43 0.15
44 0.15
45 0.15
46 0.45
47 0.45
48 0.45
5 -0.57
6 0.14
7 0.14
8 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 11 hydrophobe
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
3 12 14 15 hydrophobe
4 6 7 8 9 hydrophobe
6 16 17 18 21 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
20

> <PUBCHEM_CONFORMER_ID>
0426673D00000001

> <PUBCHEM_MMFF94_ENERGY>
46.7942

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10429389 16 17915478111674957966
10454371 7 18341341075847562756
10670039 82 18410287029828197477
10730089 173 18410011048177981365
11578080 2 17416383558889179224
12107183 9 17977097960121066946
12596602 18 17240480329501361635
14251757 5 18341893043094561787
14251764 38 18269558247535134605
14840074 17 18113904810730038629
14931854 50 18339910555416536293
15003188 33 18342177709448342054
15183329 4 18413106165163341950
15575132 122 18115580449355133877
15876981 60 18265613376272643199
17492 54 18262779802170104253
17844677 252 18335144223343079790
19958102 18 18059583459812348942
20101258 96 17905047298556350523
20775438 99 16545751919766011111
21236236 1 18411703175040419136
21623110 236 18409453570598951145
221357 26 18343015622801455661
23559900 14 18269827760917760496
445580 37 18335431188031345596
469060 322 16515683351578248127
59567204 34 18410293648858642916
59755656 520 17095238133391038946
6299153 45 18189044310116842074

> <PUBCHEM_SHAPE_MULTIPOLES>
464.56
14.56
3.47
1.04
11.12
0.86
0.23
2.89
-2.81
-2.97
0.15
-1.04
0.13
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
946.633

> <PUBCHEM_SHAPE_VOLUME>
269.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$