67195306
  -OEChem-04262423233D

 70 73  0     1  0  0  0  0  0999 V2000
   -5.7311   -0.2056    2.6527 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422    0.9753   -2.9176 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9215    1.2664   -2.3525 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900    2.5791   -1.5553 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263    0.7340    1.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624   -2.2154   -2.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -2.5437   -1.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803    0.2830   -0.1294 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   -1.4348    0.2382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -1.3193    0.8681 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -0.5644   -0.6780 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2823    0.3610   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0038    1.3414    0.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4976    1.5717    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532   -1.0408   -2.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -0.1142    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    0.8809    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105    0.4957    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -2.6956    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -0.8535    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310   -1.7709    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   -2.1798   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    1.5190    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -1.5592    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800   -3.6888    1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -3.5362   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -0.8683    2.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    1.9607   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -0.6899   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -1.3954    1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    2.0626    1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4500    0.3431   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    2.9461   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128   -0.3624    1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    1.4010   -1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    3.0481    1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978    0.5068    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    3.4900    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6486    1.2723   -1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2218   -1.4099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551    0.9065   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2036   -0.2119   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816    2.2655    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827    1.8538    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    2.3474   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792   -1.3045   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183   -0.2848   -2.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0892    1.3646    2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    1.9337    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7902   -2.4989   -2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -2.8383    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -4.3804    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -3.2737    2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910   -4.3022    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135   -4.4347   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779   -3.8700   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403   -2.9923   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -1.6789    2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752   -0.4525    2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641   -0.1105    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -0.7991   -1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797   -2.0485    2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778    1.7453    2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    3.3042   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    1.8637   -2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    0.3261   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721    1.5856   -2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9267    1.3087    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    3.4739    2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247    4.2575    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 39  1  0  0  0  0
  3 39  1  0  0  0  0
  4 39  1  0  0  0  0
  5 13  1  0  0  0  0
  5 48  1  0  0  0  0
  6 15  1  0  0  0  0
  6 50  1  0  0  0  0
  7 22  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  2  0  0  0  0
  9 21  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 21 51  1  0  0  0  0
 23 28  1  0  0  0  0
 23 31  2  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 33  2  0  0  0  0
 28 35  1  0  0  0  0
 29 32  1  0  0  0  0
 29 61  1  0  0  0  0
 30 34  2  0  0  0  0
 30 62  1  0  0  0  0
 31 36  1  0  0  0  0
 31 63  1  0  0  0  0
 32 37  2  0  0  0  0
 32 39  1  0  0  0  0
 33 38  1  0  0  0  0
 33 64  1  0  0  0  0
 34 37  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 36 38  2  0  0  0  0
 36 69  1  0  0  0  0
 37 68  1  0  0  0  0
 38 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67195306

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.19
10 -0.48
11 0.37
13 0.28
14 0.37
15 0.28
16 0.41
17 -0.15
19 0.2
2 -0.34
20 0.12
21 0.16
22 0.57
24 -0.14
27 0.3
28 -0.14
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 -0.14
33 -0.15
34 0.19
35 0.14
36 -0.15
37 -0.15
38 -0.15
39 1.16
4 -0.34
48 0.4
49 0.15
5 -0.68
50 0.4
51 0.15
6 -0.68
61 0.15
62 0.15
63 0.15
64 0.15
68 0.15
69 0.15
7 -0.57
70 0.15
8 -0.84
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
3 19 25 26 hydrophobe
3 8 9 16 cation
5 8 11 12 13 14 rings
6 23 28 31 33 36 38 rings
6 24 29 30 32 34 37 rings
6 9 16 17 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
040151AA00000001

> <PUBCHEM_MMFF94_ENERGY>
156.5467

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18334013883462861539
10190206 1 18340212899528489908
10290309 65 18260832553423018507
11135926 11 18272373057754147254
11513181 2 17843405085856971775
12107698 1 16732990864320692517
12156800 1 8560132158569910517
12788726 201 18201431416093247720
13726171 33 17968655991653505481
13911987 19 18339634560839115919
13947920 24 18187075110049862157
14294032 229 17386845007469216028
14930077 153 17676784161881284844
14931854 50 18268129995401508429
14955137 171 18267887136153905067
15183329 4 18201721747588168358
15274700 242 18262799545174519633
15276724 80 18200604605166751214
15328829 1 17750218258915095320
15484559 13 15965983247637652345
17980427 23 15984002447519086986
18603816 31 16415198923638961126
19958102 18 18338803295514751214
23559900 14 18271239530069634144
469060 322 17241060837318148100
508706 21 18116700997627035179
5171179 24 17911223241819651472
7226269 152 18410009957335461608

> <PUBCHEM_SHAPE_MULTIPOLES>
740.96
15.56
3.82
2.18
22.67
0.37
0.54
-0.93
2.64
-3.14
-0.25
-2.18
-0.47
2.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1607.565

> <PUBCHEM_SHAPE_VOLUME>
408.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$