NMPC 703-Butylphosphonic acid, 4-isopropylphenyl propyl ester (91740846)
  -OEChem-12012308453D

 47 47  0     1  0  0  0  0  0999 V2000
   -1.7379   -0.5285    0.3865 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5620   -0.8240   -0.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    1.0795    0.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -1.2759    1.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -0.9201   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221   -0.5869    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7658   -0.9857   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9431   -0.1692    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -0.3423    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -0.6660   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    1.9113   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0404   -0.6243    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -0.7864   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -0.0598    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166   -0.9484   -1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -0.2218    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    0.8934   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251   -1.4928    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328    3.2945   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    3.2534    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -0.3936   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076   -1.9924   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217   -1.0985    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455    0.4877    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7636   -0.4809   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -2.0646   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608    0.1850    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    1.9803   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.4945   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0876   -1.1371    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0973    0.4540    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9180   -0.9182   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937   -1.0120   -1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    0.2899    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -1.2942   -2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    0.0207    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    3.9578   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    3.7165    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    1.8485   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387    1.0630   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    0.5917   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843   -2.2545    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7661   -1.3473    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321   -1.8894   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    2.6823    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    2.8074   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.2687    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91740846

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.24
10 0.08
11 0.28
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.35
3 -0.55
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.7
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 20 hydrophobe
1 4 acceptor
3 8 17 18 hydrophobe
6 9 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0577DAAE00000002

> <PUBCHEM_MMFF94_ENERGY>
26.1164

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18408046212736583186
10906281 52 18265636379921969341
12166972 35 17675925391390845876
12236239 1 17530680996177944191
12403259 415 17632283563519486808
12670546 56 18187925046018607586
12788726 201 18188482489328135617
13533116 47 18041271089525739922
15048467 5 17203612575778999027
167882 2 18050005790296091285
17357779 13 18272356569131806269
17492 89 18194961829852449898
187816 3 18040714775428327987
192875 21 17894639153471616236
200 152 17603301553175501615
20344682 1 18060138743122279751
20600515 1 18115611312646731061
21285901 2 18130516244579920646
21304253 13 18273496780344653801
2297311 6 18411986832182100886
23352939 185 18272656782787215456
23402539 116 18413101758468828535
23419403 2 18117814772635824461
23557571 272 18343023255185278452
23559900 14 17822572831949249153
23845131 108 17263296033830067433
314173 85 18341061761122687819
4325135 7 17775289373915997678
59755656 215 18335703797695208878
621550 34 17846499201460220254
633830 44 15410896263154840298
6913067 236 18131624578308171990
7495541 125 18042132119337222051
81228 2 18192450601023169801

> <PUBCHEM_SHAPE_MULTIPOLES>
397.83
13.43
2.45
1.12
7.17
3.55
-0.04
-6.2
0.21
0.75
0.09
-0.3
-0.27
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
768.898

> <PUBCHEM_SHAPE_VOLUME>
242.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
