60573522
  -OEChem-04262402283D

 63 65  0     1  0  0  0  0  0999 V2000
   -1.2407   -0.1220   -0.4823 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    2.3262   -0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2540    0.3997    1.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5387   -1.9887    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325   -0.6045    0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792    0.0767   -0.8741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    2.0210    0.2274 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3076   -1.5784    1.0330 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3808    0.6226   -0.2423 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0232   -0.2316    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920   -1.3736    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616    0.7209   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -0.4735    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8791   -2.3399    2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7157    0.0905   -1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954   -0.1071   -1.1057 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3084   -1.1465   -2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    1.2962   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265    1.3137   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630    2.3439    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579    0.7474   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    3.7373    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    0.0442   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9937    0.5630    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617   -1.1544   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2115   -0.1167    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2796   -1.8342   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3545   -1.3154    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1292    1.2896    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6007   -3.2061   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839   -2.1904    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8017    1.6341   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9770    0.3267    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0867   -0.3925    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5781   -0.8738    2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174   -2.3624    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446    1.2999   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    1.2995    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544   -1.4301    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292    0.2517    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3944   -3.3162    2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9533   -2.5108    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -1.7860    3.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3055    0.7529   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8002    0.0451   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3105   -0.9109   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    0.8502   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -2.1305   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674   -0.8639   -3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -1.2446   -2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.7343   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    4.1902   -0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216    4.3515    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    3.7764    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981    1.4945    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741   -1.5972   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3204   -2.7559   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9110    1.6088    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6004    0.7852   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5834    2.1741    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6123   -3.6069   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9106   -3.9572   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4560   -3.0342   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 28  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 51  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  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
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  2  0  0  0  0
 25 56  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60573522

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
104
124
52
121
79
143
92
21
87
55
93
108
132
15
97
38
27
67
49
137
110
9
149
127
84
42
136
96
8
134
60
154
123
66
6
48
75
99
142
20
35
145
155
83
150
144
116
148
130
7
90
28
57
51
129
25
26
65
140
157
64
98
46
111
109
135
5
95
147
114
107
50
126
62
68
54
139
115
91
4
78
69
53
152
76
74
146
59
117
94
112
32
156
141
3
71
105
23
72
44
56
19
101
14
22
80
159
89
133
11
18
158
120
82
36
128
37
34
153
77
86
2
102
106
10
30
29
47
131
122
151
88
16
31
17
113
118
119
43
58
61
45
12
85
81
125
24
39
33
138
103
13
73
63
40
41
70
100

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
11 0.27
12 0.27
13 0.27
16 0.3
18 0.71
19 -0.05
2 -0.57
20 0.05
21 0.33
22 0.18
23 0.05
24 -0.15
25 -0.15
26 0.08
27 -0.15
28 0.08
29 0.28
3 -0.36
30 0.28
4 -0.36
5 -0.81
51 0.37
55 0.15
56 0.15
57 0.15
6 -0.73
7 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 acceptor
5 1 7 19 20 21 rings
6 23 24 25 26 27 28 rings
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
039C475200000001

> <PUBCHEM_MMFF94_ENERGY>
77.8947

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16487254356954436054
10299344 5 18408042914069694346
10577160 183 18261383418292406127
10625338 86 14548743885173087987
10670039 82 8214149546957770871
11973863 73 18114184082414348241
12082328 90 16298106467414458205
12144603 126 18334305257290065860
12166972 35 17749108894316187972
12838862 33 18130217169644901677
13248334 5 17976257164138476813
13668630 136 16225768506052963178
14068700 675 18410294722347363080
14150022 121 17346606231397425601
14251757 52 12247672773851476786
14251764 18 18334859436983325382
14394314 77 18411421683569628849
15183329 4 10737284628500757358
15198563 99 15502642772487132639
15301273 46 17346606257256405700
16992752 21 18341624723840413268
190975 80 18341611538211043198
20165401 70 18115298970400493402
2026 5 17531240634849309435
21585482 111 10015048443034634179
22149856 69 17775015540123878472
22224240 67 16487252162368560148
23522609 53 18119279270136566916
23576562 1 9510589226380438882
2747138 104 17846502526213462328
3004659 81 18337687385353699309
3383291 50 18341617079205210655
406291 66 18041552556171043810
439807 62 18259704476114839120
44389302 135 18339916001884253114
4516262 110 12823291274235471216
5104073 3 17987530372017670673
5219985 9 18334859428520303285
559249 180 18413672431596198831
5718773 13 18334571351999166203
59682541 35 17846493764469382178
5969126 39 17458621194411074869
6691757 9 16056879165810758543
96874 4 18261105279582326306
9689198 14 13326853357523967318
9953998 17 17489581264305757466
9962374 69 17987512796916946071

> <PUBCHEM_SHAPE_MULTIPOLES>
588.68
28.72
2.86
1.41
7.43
0.73
-0.05
-17.25
7.89
-3.17
0.33
2.48
-0.69
-3.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1214.837

> <PUBCHEM_SHAPE_VOLUME>
342.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$