62466033
  -OEChem-05072405513D

 37 38  0     0  0  0  0  0  0999 V2000
   -0.1528    0.3059   -0.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2730   -0.0045    1.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858   -1.0274   -0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955    1.3003   -0.4225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3724   -1.0207   -0.8629 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    1.0667    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442    0.9422    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229   -0.0492    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539    0.1190   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    2.2994   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    0.1348   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031   -2.3149    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    2.3625   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -0.4801   -1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    0.5743    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2452   -0.2161    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118   -0.6555   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    0.3989    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229   -3.3351    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787   -0.4004    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734    0.3489    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    1.9467    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949   -0.9995    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    3.1911   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   -0.8899   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198   -2.3014    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -2.6463   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -0.8239   -2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161    1.0560    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    3.3002   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -1.1397   -1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748    0.7483    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581   -4.3253    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4465   -3.0648    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273   -3.4041   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9705   -1.3681   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3752   -1.1549   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 20  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  2  0  0  0  0
  4 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62466033

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
11 0.08
12 0.37
13 0.16
14 -0.15
15 -0.15
16 0.09
17 -0.15
18 -0.15
2 -0.57
20 0.54
23 0.15
24 0.15
25 0.4
28 0.15
29 0.15
3 -0.87
30 0.15
31 0.15
32 0.15
36 0.37
37 0.37
4 -0.62
5 -0.8
6 -0.14
7 0.42
8 -0.15
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 5 donor
3 3 4 9 cation
6 11 14 15 16 17 18 rings
6 4 6 8 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03B927F100000001

> <PUBCHEM_MMFF94_ENERGY>
67.9197

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18342177825317435601
10670039 82 14201672001730953798
10912923 1 17988651817215394889
12107183 9 18053672369152698449
12236239 1 18202567302136650377
12616971 3 18201996629626250895
13073987 5 18341895181845974064
13167823 11 18343865540994655335
13533116 47 18411700997702789024
13551218 46 18271526407682582175
13685833 64 18334575716245043226
13862211 1 17203324559714484471
13911852 28 18193274096773171874
13955234 65 18338794619886626136
14251764 18 17917710223268873572
15183329 4 17989211451791803405
15250474 111 18129931411837393206
17844677 252 18333171652480854813
17857418 61 18202279203935325287
1813 80 18339934693121793860
18335252 98 18115877484823998579
20645477 70 18259701199228462658
21065198 48 18271813410144994344
21267235 1 18341055121377762782
21365058 113 17386018238663717556
220451 1 18271531991350654261
22061861 79 18040713658283143847
221357 26 18186516592507750596
2297311 6 16370728115259777887
2303208 19 17385730201161626763
23081809 10 18131070459308398025
23402539 116 16487256586881518453
23522609 53 18057631895751680713
23536379 177 18411420626965462857
23557571 272 16587737625073563525
23559900 14 18114464564815919273
23569914 152 17106456253514935487
239999 70 17530683243026069400
2838139 119 10302723540033686819
3004659 81 17918001581023582236
3014965 18 18409162195358054935
3421961 26 18410290286273146896
345986 75 18201151036849993696
34797466 226 16371017329240152374
351380 3 18343018844633972406
4072396 5 17060622183191370173
4073 2 18192433184804021754
46194498 28 17458065971862844094
465052 167 18412548704056883622
5104073 3 17131268090657782211
522135 26 18410292545009628804
5281201 14 17894628145686974324
531348 171 18341322320093918807
542803 24 18340771537218779237
559249 180 18199746951684541707
573450 72 17561363980531570033
6025842 7 18334860563129751468
7970288 3 18193271889408408466

> <PUBCHEM_SHAPE_MULTIPOLES>
384.91
15.8
2.4
1.01
9.2
1.07
-0.05
8.02
0.6
-6.49
0.02
1.13
0.04
-1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.847

> <PUBCHEM_SHAPE_VOLUME>
215.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$