NMPC 1405-Phthalic acid-2-chloropropylethylester (91720534)
  -OEChem-12162310373D

 33 33  0     1  0  0  0  0  0999 V2000
    3.3845    0.0127   -1.3605 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -1.0441    0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    1.9909    0.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -0.7892    2.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    1.4606   -1.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784   -0.6862    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -1.4269   -0.2936 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3284   -1.2095    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840    0.3375   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038   -0.8387    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -1.5887    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    0.4588   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002   -2.6542   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -1.4675    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    1.2957   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412   -0.4438   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    2.9666    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    3.6260    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -1.5365    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -0.3161    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   -2.0757    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569   -2.3918    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    1.2527   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325   -2.5565   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -2.8252   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625   -3.5492   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -2.1703    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7001   -0.3494   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946    2.4777   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    3.7196   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    4.1047    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    2.8804    2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725    4.3794    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91720534

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 0.63
11 -0.15
12 -0.15
14 -0.15
15 0.63
16 -0.15
17 0.28
2 -0.43
22 0.15
23 0.15
27 0.15
28 0.15
3 -0.43
4 -0.57
5 -0.57
6 0.09
7 0.29
8 0.28
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
1 5 acceptor
6 6 9 11 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
05778B5600000002

> <PUBCHEM_MMFF94_ENERGY>
44.6979

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
14251745 187 17823139097564812044
14955137 171 18195549008042708489
15475509 8 18055635019589801797
16945 1 18337949090616707073
1813 80 17703242748971479126
18186145 218 17240489069728562934
20671657 53 18273219685511443494
21731228 192 9367053446350824382
22182313 1 17823964844484234743
23382010 3 17095527326481969643
23419403 2 17827318285828476956
23526113 38 17968104165284650298
23557571 272 18196638611017571122
2748010 2 17896308294075124399
3323516 105 18263085577064018533
430814 3 16824469883421571816
4663303 62 18267298918691291265
5262128 65 18191888742239504926
7364860 26 18268707397402467097
81228 2 18124875647098251208
84936 31 17844229929761701200

> <PUBCHEM_SHAPE_MULTIPOLES>
348.82
5.59
3.32
1.65
0.68
3.26
-0.26
-3.93
1.96
-2.64
-0.77
-0.35
0.18
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.792

> <PUBCHEM_SHAPE_VOLUME>
204.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
