NMPC 111-1-Octenylsuccinic anhydride (5362721)
  -OEChem-10102316123D

 33 33  0     1  0  0  0  0  0999 V2000
    4.1255   -1.1151   -0.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931   -2.1313    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881    0.4493   -0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300    0.6415   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777    0.2806    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   -0.3392    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    0.2584    0.4651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3817    1.2431   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    1.1269   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2639    0.0021   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    0.5964   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    0.9093    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -1.1269    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    0.1553   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3580   -0.9505   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    1.6596    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    0.6340   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -0.7460    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592    0.3042    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305   -1.3600   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184   -0.3168    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    0.2930    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    2.2692    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    1.2205   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951    1.6028   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520    1.8857    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1762   -0.0443   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512    1.0278   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    0.5729   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    0.9382    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3095   -0.6886   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4939   -0.9025    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1165   -1.9832   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362721

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.3
11 -0.29
12 -0.29
13 0.66
14 0.66
2 -0.57
29 0.15
3 -0.57
30 0.15
7 0.2
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
3 4 6 10 hydrophobe
3 5 8 12 hydrophobe
5 1 7 9 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0051D42100000002

> <PUBCHEM_MMFF94_ENERGY>
1.1658

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.46

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 9943807789586046244
10447042 23 18336257972850472863
10968037 39 18335421283789209765
114248 4 17821728329936656537
12516196 113 18273213114718051937
12596602 18 16702299100932555835
12714333 28 14851603284906572005
12815109 37 18408323289555830593
13685833 64 18408325510660577811
13836976 161 18408609175632740262
14123238 8 18040716961329207137
14123256 10 18409449197646438948
1420 363 18342178877763381365
14251718 22 18113616785795734749
14617045 38 18412829092660166847
15348495 7 12463274952295533879
15537594 2 18131063840500356639
17834072 33 18342174479569307141
17834076 25 18113054943453369277
200 152 18343864394280942729
20279233 1 17531256036511640496
20281389 69 10231757782104960971
20645477 70 18336826381802409202
20767249 213 7925913682338598613
21150785 3 15936408975300767683
21267235 1 18272938198103297324
212847 35 10519980482859802306
22224240 67 18409443722275306320
23402539 116 11458429059109310881
23557571 272 17385720266491145965
23559900 14 18264485251652004681
246663 6 16702312243416235796
2767999 5 12324238369668037919
2871803 45 18261111837786221850
33824 294 18335701611725166706
351380 180 9367344838633783631
351380 3 17846493743047241279
42788 4 18410292519408500129
4325135 7 18260268564007448284
465052 167 17917996091965479901
59682541 35 18272361019102540576
6327066 14 17681848633073192276

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
16.62
1.38
0.68
21.62
0.49
0.02
3.8
-1.95
-0.78
0.02
0.11
-0.04
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.789

> <PUBCHEM_SHAPE_VOLUME>
176.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
