NMPC 1436-Prosophylline (10859963)
  -OEChem-12162310463D

 57 57  0     1  0  0  0  0  0999 V2000
    8.2801   -0.7844   -0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158   -3.1340   -0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0265   -1.4821   -0.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952   -0.3850    0.2399 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4890    0.9673   -0.3217 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6500    1.8522    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549   -1.0379   -0.1433 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0706   -0.2153    0.3209 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9912    1.2196   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    1.5733    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394    0.7369   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632   -2.4484    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    1.3366    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096    0.5016   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477    1.1125    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    0.2476   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    0.8188    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492   -0.1174   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849    0.4645    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1642   -0.4265   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5251    0.0750    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6518   -0.8750    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089    0.8989   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824    2.8422   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945    2.0067    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738   -1.1468   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246   -0.2106    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    1.8173    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    1.2294   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574    2.5758   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    1.7083    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366   -0.3344    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    0.6319   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -0.2749    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513   -3.0020    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429   -2.4240    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    1.4403    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067    2.3475   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195   -0.5037    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    0.3822   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -0.2466    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    2.1036   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    1.2639    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -0.7555    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    0.1294   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    0.9720    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536    1.8005   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402   -4.0268    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4902   -1.0942    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745   -0.2923   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1484    1.4403   -0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9795    0.5973    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7025    1.0499   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4952    0.2054    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5012   -1.8578    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6112   -0.4789    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7121   -1.0167   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 41  1  0  0  0  0
  2 12  1  0  0  0  0
  2 48  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10859963

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
12 0.28
19 0.06
2 -0.68
20 0.45
21 0.06
3 -0.57
32 0.36
4 -0.9
41 0.4
48 0.4
5 0.27
7 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 22 hydrophobe
1 3 acceptor
1 4 cation
1 4 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00A5B5BB00000001

> <PUBCHEM_MMFF94_ENERGY>
8.5762

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18336263453687931715
10299344 5 18272370880141820549
11638347 137 18343023285091638133
12082328 90 18408318866446904653
125118 31 9799693709812466087
13533116 47 18342174445589331704
13617811 41 15647054846008482390
13885169 127 18335420141571158301
14118638 360 15864339217636194409
14216079 64 18333449828953856085
14251764 18 18131351921094355677
14251764 46 17748826332353905233
14344974 52 13768220422835908596
15461852 350 12901553460298399913
15510794 2 18041002865208510747
155225 1 9367340436783136450
15690457 1 18342455950240299693
1818759 1 18260552234424662059
19301679 30 17774449261270460172
20165401 70 18340765944992648694
21095086 128 18408321103892276177
21150785 3 12829488151997852961
21315759 40 18342744031225351905
21315763 28 18411982477481557489
21362267 20 18269836566714508431
21362267 313 15984558702362232731
22224240 67 12967131614680560197
232437 2 18411138038916755300
246663 6 18040436599113042505
249057 3 15864074308363882753
2835820 82 18263643965805435066
28498 318 18334011688449944413
33532 11 18409165498182805995
33684 2 18342458158402414737
439807 62 18413388743672211264
5283156 175 18341896299001473457
5758199 1 12247683773241837653
57828716 16 17632300017074987793
59520647 119 18261677089869358235
59520757 100 15575008311600883666
59521120 56 16343410812849569247
67123 10 18410856581663557549
8209 1 18334576867391399301

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
36.3
2.04
0.67
67.51
1.45
0
12.66
1.41
-4.7
0.08
0.14
0
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.472

> <PUBCHEM_SHAPE_VOLUME>
263.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
