21336308
  -OEChem-04252403213D

 76 79  0     1  0  0  0  0  0999 V2000
   -8.9278   -1.2082   -0.1998 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2571   -2.0863    1.6665 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6564   -2.9722   -0.2263 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    3.4137   -0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504   -2.3130    1.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -0.2541   -0.6785 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0013    0.8923   -0.3950 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.9661   -0.9481    0.4045 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1152    0.4162   -0.8684 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871    1.5389    1.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -0.9820   -1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862   -0.0561   -1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003   -2.2152   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387    0.9614   -1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    1.7604   -0.6341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5433   -1.1074   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -0.3521    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069    0.2805   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421   -1.8355    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944   -1.4255   -2.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068    1.5724    0.2711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2351    2.4099    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    2.9194   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471   -1.2848    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    0.6954    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441   -0.3497    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9463    0.2885   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849    0.2969    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0847   -0.5168   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233   -0.5083    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1007   -0.4256   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857    0.6626    1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6233   -0.9152    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027    4.6963   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -1.4798   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387    0.8458    2.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8412   -1.7752    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3507    1.3606    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    0.8478   -2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028   -0.6045   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -2.7922   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -2.9267   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1854    0.7536   -2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    1.6590   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090    2.5699   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   -1.4731   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169   -1.9700    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -0.1540    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -1.0386    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    0.8769    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870    0.8863   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -2.7436    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -1.3132    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -2.1642   -2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -0.6133   -3.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -1.9440   -3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    1.7958    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280    1.6653    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204    3.0386    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439    3.0550    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    3.6675   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941    2.8068   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402    0.5876   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292    0.6046    2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5450   -0.8289   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281   -0.8084    2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8942    5.0192   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8955    4.6532   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654    5.4233   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226   -1.3647   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5382   -1.4141   -2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230   -2.4783   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865    1.0756    2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3558    1.6763    3.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0053   -0.0542    3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1600    2.0506   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  1  0  0  0  0
  4 23  1  0  0  0  0
  4 34  1  0  0  0  0
  5 24  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 24  1  0  0  0  0
  9 31  2  0  0  0  0
  9 38  1  0  0  0  0
 10 32  1  0  0  0  0
 10 38  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 18  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 19  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 22  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  2  0  0  0  0
 27 29  1  0  0  0  0
 27 63  1  0  0  0  0
 28 30  2  0  0  0  0
 28 64  1  0  0  0  0
 29 33  2  0  0  0  0
 29 65  1  0  0  0  0
 30 33  1  0  0  0  0
 30 66  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21336308

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
115
102
21
41
139
13
14
55
97
143
132
47
80
51
64
120
34
78
81
140
59
71
67
107
145
62
99
150
101
32
63
108
128
36
135
100
22
40
73
93
83
104
136
110
149
48
130
69
38
27
28
134
127
23
131
119
91
137
74
42
124
105
123
113
52
33
141
92
109
106
79
88
148
75
39
114
117
70
122
16
56
90
111
7
116
133
44
49
121
50
96
103
45
95
84
129
85
126
46
125
57
8
61
53
43
30
24
76
98
25
147
31
10
82
66
138
144
68
72
118
6
60
94
11
4
146
54
58
5
29
89
26
12
15
153
9
18
17
87
151
77
37
65
3
86
142
112
152
2
20
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.34
10 -0.62
11 0.27
14 0.27
15 0.27
16 0.27
17 0.27
18 0.3
19 0.3
2 -0.34
21 0.41
23 0.28
24 0.54
25 -0.14
26 0.09
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 0.17
32 0.17
33 -0.14
34 0.28
35 0.14
36 0.14
37 1.16
38 0.47
4 -0.56
5 -0.57
6 -0.81
63 0.15
64 0.15
65 0.15
66 0.15
7 -0.81
76 0.15
8 -0.66
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 cation
1 9 acceptor
3 9 10 38 cation
6 25 27 28 29 30 33 rings
6 6 7 14 15 16 17 rings
6 8 11 12 13 18 19 rings
6 9 10 26 31 32 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
014590F400000001

> <PUBCHEM_MMFF94_ENERGY>
112.8189

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.75

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18202281415806611519
10674148 151 11455891356455767030
11146851 88 17604157007988169915
11991303 11 16558452154949378396
12098696 120 9583252638809731651
12120059 9 13190336894561386296
12373685 5 16515959281535823397
12522641 126 18044380649810994116
12596602 18 18189052015208887368
12643181 29 8502652597529443812
12977781 61 15649555028250819170
13008946 282 17023757847883694932
13560911 23 17894916213275382265
13692114 37 18261959643499927962
13782708 43 18194124014924491990
13811026 1 18341611495456614301
14118638 360 18187363190559530635
14849402 71 17060051618213805392
15183329 4 16588030086697916514
15728490 51 18410009974447265470
1577012 14 17895479111910254816
15840311 113 18335706083540483236
17686467 74 18411138069672922009
19315958 150 16988575563697223623
19611394 137 18341335569023677763
21130935 74 18189332381926104746
21223535 225 13695859282665052559
21772528 278 15626218031326268421
22149856 69 17987535761695179107
23559900 14 10881982595787749430
24771293 8 18202008728939461817
249057 25 17386019355234226325
2747138 104 18413110575983680019
3383291 50 18260271875665273331
3418910 222 18341059565804725228
3633792 109 16225767423911043711
397830 11 18272090452699228485
4149490 64 16733843020212842307
437795 51 17989481940257800816
4403749 210 18340480085127947077
4461854 278 17989211481651366799
474113 269 14418398989428958144
563151 40 15841541994515471742
59682541 35 18272934955181631259
6004065 56 16588029030426034374
6086070 43 12179853826944934189
6126387 218 15140952972300613151
6523845 18 17749671797827068862
6697151 62 14562537279659301702
9689198 14 13830129520196597866

> <PUBCHEM_SHAPE_MULTIPOLES>
723.56
26.98
3.23
1.8
0.95
2.85
-0.12
-6.12
-8.06
5.72
0.29
-1.81
-0.36
2.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1535.739

> <PUBCHEM_SHAPE_VOLUME>
406.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$