NMPC 1403-Phthalic acid, di(2-propylpentyl) ester (91739854)
  -OEChem-12162310363D

 56 58  0     0  0  0  0  0  0999 V2000
   -2.0652    0.9618   -0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -0.0020    0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640    0.8247    1.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021    0.9811    2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -1.4752   -1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -0.7767   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674   -1.2849   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   -1.6346    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   -0.7576   -3.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -0.8537   -2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508   -0.0872    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -1.2246    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593   -2.3217   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -2.8580    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -0.9272   -4.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    0.0479   -3.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261    0.0739    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.0380    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980    2.4345    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    2.3037    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7346   -2.1606    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -3.6715    1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -0.9629    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -3.2616    1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944    1.3394    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    1.0663    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    3.6312    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    3.3697    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    4.6973   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    4.5666   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -1.1155   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -2.5446   -1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    0.2626   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -1.0779   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -1.1493   -3.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    0.3135   -2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433   -1.8877   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -0.5660   -2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   -3.2600   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475   -3.1927    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066   -0.4098   -5.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.9848   -4.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -0.5102   -3.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -0.2342   -3.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637   -0.0306   -4.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    1.0946   -2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177    1.0073    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109   -1.7264    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301   -2.9673    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768   -4.6244    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5805   -0.8359    2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -3.8952    2.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    3.7502   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    3.2801    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    5.6294   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    5.3965   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 16  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 21  1  0  0  0  0
 13 39  1  0  0  0  0
 14 22  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 23  1  0  0  0  0
 17 47  1  0  0  0  0
 18 24  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 19 27  2  0  0  0  0
 20 26  1  0  0  0  0
 20 28  2  0  0  0  0
 21 23  2  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  2  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91739854

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.23
11 0.08
12 0.08
13 -0.15
14 -0.15
17 -0.15
18 -0.15
19 0.09
2 -0.23
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.63
26 0.63
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
39 0.15
4 -0.57
40 0.15
47 0.15
48 0.15
49 0.15
5 0.14
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 0.14
7 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 15 hydrophobe
1 16 hydrophobe
1 3 acceptor
1 4 acceptor
6 19 20 27 28 29 30 rings
6 7 11 13 17 21 23 rings
6 8 12 14 18 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0577D6CE00000001

> <PUBCHEM_MMFF94_ENERGY>
94.3313

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11421498 54 18261686887058362750
11578080 2 17896020170536513317
12160290 23 17698433330513999361
12422481 6 17845632838454150040
12553582 1 18339917130426065971
12633046 712 18260820476417626247
12788726 201 18120111493037035026
13009979 54 18044376020273851762
133893 2 17910640445054009383
13642711 20 18192720170603601038
13726171 33 17986137135565666296
138480 1 18408600383481251131
13911987 19 17825137988909851924
14114206 34 18265604395147977574
150020 26 16343162301683993455
1813 80 18272376377388677759
19319366 153 17752219287761086235
21133410 230 16541055381559486819
21133410 38 17331147364769391747
23598288 3 17978509732939964790
238 59 17254782897209637543
35225 105 17411313457106494526
463206 1 18260836985712885955
5265222 85 16681753265857718002

> <PUBCHEM_SHAPE_MULTIPOLES>
593.91
7.58
5.51
2.89
4.19
5.94
3.78
-6.79
0.59
-2.92
-1.95
-0.65
-1.65
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1272.068

> <PUBCHEM_SHAPE_VOLUME>
324.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
