NMPC 1199-Lilac-aldehyde-B (155007)
  -OEChem-12162302063D

 28 28  0     1  0  0  0  0  0999 V2000
    0.3184   -0.3928    0.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -2.1134   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    0.4037   -0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5831    0.3017    0.2354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1211    1.8167   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    1.5573   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    0.2894    0.3271 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9645    0.6397    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -0.6023   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    1.1155   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724   -1.1509    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742   -1.8645   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533    0.0079   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    2.3372    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    2.4229   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598    1.3633   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768    2.4070   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    0.6279    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    1.1885    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    1.2444    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605   -0.2705    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -0.2029   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    0.8155   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504    2.1848   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510    0.9759    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199   -1.2990    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -2.4587   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085   -2.3446   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 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 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155007

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
12
59
45
4
62
30
57
43
63
24
32
53
60
37
35
13
41
14
56
22
1
49
26
58
55
28
42
2
9
40
61
38
48
17
21
47
6
54
44
52
23
25
15
33
18
51
19
31
50
10
16
5
8
46
11
34
29
36
7
39
27
3
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
11 0.45
12 -0.3
2 -0.57
22 0.15
26 0.06
27 0.15
28 0.15
3 0.28
4 0.42
7 0.06
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 12 hydrophobe
1 2 acceptor
5 1 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00025D7F0000000C

> <PUBCHEM_MMFF94_ENERGY>
23.8431

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
12382932 28 18338505421783133696
12423570 1 9606155259388117208
12524768 44 18334573555428035357
12932764 1 17489310844796289413
14128692 85 18337125517821395036
14648413 74 18336271222735020541
16945 1 18337676304211376868
17990270 104 18335423529339654798
20201158 50 18199752436141955718
20511035 2 18201999932266093479
20645476 183 16733560303373625243
20645477 70 17829607619609775171
20653091 64 17750508670869746744
20711983 138 18270118998333334225
20715346 28 18342734139371921561
207724 885 18264785276170129057
21061003 4 17345183403627384370
21524375 3 17321272646011961292
232386 152 17531793697813563696
23552423 10 18187652447979661839
23559900 14 18123185698528680150
2748010 2 18409730677092320263
3248919 1 18338226154641113493
5084963 1 18342183296920777731
7364860 26 18267591388663324140

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.39
2.01
1.02
1.33
0.52
0.35
1.04
-0.08
0.11
-0.37
-0.56
-0.16
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
468.389

> <PUBCHEM_SHAPE_VOLUME>
141.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
