58065621
  -OEChem-05052412483D

 41 42  0     0  0  0  0  0  0999 V2000
   -1.9253    1.8993    0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9406    1.5710    0.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4725   -1.1573    0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -0.7613   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -0.1024   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    0.2902   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215   -1.1167   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184   -0.3365   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916   -0.4925   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    0.6902   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    0.2056   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495   -0.0895   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -0.3178    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028    1.1209    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8177   -1.1633   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3166    0.4881   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    0.2600    1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9257    0.6630    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218    0.6673    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367   -1.6169   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1888   -0.7016    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965   -1.4377    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -1.3687   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    0.5964   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763    0.4988    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    0.8934    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    0.9802   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   -1.8529    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446   -1.6927   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228   -0.9996    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -0.9217   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -0.2186   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976   -0.6259    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060    2.1901    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -1.9117   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8287    0.8024   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422    0.3966    2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9122    1.1131    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -2.6861   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5684    2.4695    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4637   -2.1297    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 19  1  0  0  0  0
  2 40  1  0  0  0  0
  3 21  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  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 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  2  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 38  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58065621

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.42
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 -0.15
21 0.08
3 -0.53
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
40 0.45
41 0.45
7 0.14
8 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
89

> <PUBCHEM_CONFORMER_ID>
037602D500000001

> <PUBCHEM_MMFF94_ENERGY>
45.378

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18273207626050281130
10299344 5 18040997345310358714
10319688 140 16199604459362025694
10968037 39 18409167710460111655
11315181 36 18131635582742059777
11524674 6 16630525146234286455
11638347 137 15719390612667959264
11719270 70 18412261714780371990
12091667 2 17967253092320085497
12236239 1 17894912910159999867
12516196 113 18202283602224481616
12730499 353 17418096508349166790
13533116 47 16877936106613781546
13914758 101 14851878132416286756
14123256 10 18410576193176227902
14251764 18 18040716974103209350
14251764 46 18113054939875768235
14933364 13 17846780706860293760
15183329 4 18334582338889441136
15338160 23 16343435994559252289
15419008 47 17774999085719903984
15510794 2 17846500327142812222
15716309 27 17822007601494911146
15840311 113 18040719213179662700
15849732 13 17632577162677469940
17093844 174 18335420154518863625
18335252 98 18343024388893478086
20157964 124 16225767416054422866
21095086 128 15267342924798124316
21150785 3 17167861988917976987
21267235 1 18410015477344369795
22224240 67 17821727243626571986
22896161 15 18411138047701985646
23035841 295 18113617889380712347
23559900 14 18341888606767761737
28498 318 8070035471668347432
335352 9 18411415099975646749
34797466 226 17775290482772161332
4073 2 18187372025275980466
4325135 7 18334859424625697566
4339292 15 14057298545056633761
5758199 1 18260831488048913858
59682541 35 18411979204531121586
5969126 39 16515395261998331455
67856867 119 18188778360729702524

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
26.78
1.35
0.89
13.26
0.11
0.03
1.28
0.8
-2.19
0
1.93
0.01
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
866.974

> <PUBCHEM_SHAPE_VOLUME>
233.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$