NMPC 427-4-Nitrophenyl laurate (74778)
  -OEChem-11112300413D

 50 50  0     0  0  0  0  0  0999 V2000
    2.7979    1.3233   -0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -0.8026    0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4977   -1.3097   -0.9076 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5497   -0.7965    1.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9636   -0.8207    0.1170 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.7463   -0.4015    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831    0.5646   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0940    0.2915   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -0.1359    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2577   -0.6826    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    0.8227   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6029    0.0056   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    0.1285    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8038   -0.9179    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594    1.0708   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1397   -0.2593   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    0.3827   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    0.7898   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994    0.2406   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558    0.8054    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -0.2930   -1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    0.2717    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552   -0.2774    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6930   -0.8067    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6605   -1.2493   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566    1.4036    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6495    0.9832   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1900    1.1281    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1374    0.7125   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694   -0.9876   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -0.5361    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1528   -1.5300   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2300   -1.0873    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    1.2061   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    1.6850    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6949    0.8710    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6284    0.3942   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.2785    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -0.7277   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6963   -1.8059   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8105   -1.2689    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    1.4929   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    1.8882    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2999    0.6144    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1829    0.0667   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9597   -0.9634    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816    0.2262   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821    1.2323    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -0.7125   -2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5330    0.3010    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 23  2  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
74778

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
15 0.06
17 0.66
18 0.08
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.13
3 -0.52
4 -0.52
47 0.15
48 0.15
49 0.15
5 0.91
50 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
6 18 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0001241A00000001

> <PUBCHEM_MMFF94_ENERGY>
36.077

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 17095241423699587673
106641 1 14620794903752715321
11211813 74 14129351719256650926
11315181 36 12107788498214159845
11638347 137 17775569727668977582
12498461 61 17417527026357578879
12522641 33 15068618280527628217
12559415 86 16298660579010941407
14150022 121 13614255754998608259
14202775 3 18410299125454063819
14251764 18 17822009801272586257
14251764 46 17203610389672014431
14344974 52 10953749915457547445
14428016 248 8718829804182151191
15247644 1 18407761434978410547
15510794 2 17917712427204632399
155225 1 9511456728328068226
15690457 1 18342174470678646791
16728433 110 17967532406301213828
1754911 235 13551191109112576611
20812841 46 15698275617312221074
21095086 128 17676205771372337559
21150785 3 13695588849811472776
21267235 1 18335139786647092388
21362267 313 12678922090763381919
21792934 111 17418088827908502633
22224240 67 14548736205196367653
232437 2 18113337523244133259
246663 6 18186803578027442753
33684 2 18411700989893478473
4325135 7 17312822671318041511
59520647 119 16226054422395507491
59520757 100 17531819072565797411
59521099 67 17531251686354167500
67123 10 10737285749840616873
8209 1 11891329860109154601
9663363 56 18186517718348351120
9937071 3 17989213646778749655

> <PUBCHEM_SHAPE_MULTIPOLES>
444.87
41.44
1.03
0.94
87.72
0.01
0.01
-13.87
-1.82
-0.87
0.02
-1.95
-0.03
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.978

> <PUBCHEM_SHAPE_VOLUME>
265.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
