NMPC 157-2,3,3’,4’-tetramethoxy-5-(3-methoxyprop-1-enly)stilbene (91744096)
  -OEChem-10102317003D

 53 54  0     0  0  0  0  0  0999 V2000
    0.5143   -2.9317    0.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385   -3.2896    0.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7007   -0.9156   -1.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8331    1.4193   -0.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    2.4522    0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461   -0.5969   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -1.8661    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    0.2939   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    0.4831   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -2.0553    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -0.9753    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -0.3699   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594    0.7327    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318    0.4959    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    1.4210   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599   -0.2120   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    1.9040    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9290    0.0146   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4974    1.1860    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6969    2.1308    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175    1.3424   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2071    2.5321   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -3.1936    1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -4.1168   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417   -2.0851   -1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3338    2.6411    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1462    3.5588    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    1.4735   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -1.1582    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -0.9726   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    1.0846    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    2.4071   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -1.1268   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184    2.6518    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0687    3.0623    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024    0.3822   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    3.4670   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6240    2.5249   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -4.0468    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -2.3331    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -3.4487    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455   -5.0678   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -3.6458   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -4.3151   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   -1.8450   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181   -2.6772   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -2.7088   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4114    2.6611    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9039    3.5121   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2058    2.6851    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9354    3.4422    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6154    4.4954    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6066    3.5864   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 22  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 21  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91744096

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
16
19
8
6
7
17
10
12
18
9
3
2
20
15
14
11
13
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.36
10 0.08
11 -0.15
12 -0.18
13 0.03
14 -0.18
15 -0.18
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.36
20 -0.15
21 -0.29
22 0.42
23 0.28
24 0.28
25 0.28
26 0.28
27 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.36
5 -0.56
6 0.03
7 0.08
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 13 16 17 18 19 20 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0577E76000000001

> <PUBCHEM_MMFF94_ENERGY>
120.6684

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18409451410214947418
10411042 1 17760368787070744218
10554248 39 18127964210132226205
10595046 47 18413669098010539109
10835480 77 18333731300179438149
11135609 187 18410575101912111425
12107183 9 17621323433681420713
12236239 1 18343581832714091775
12788726 201 17489029224450431761
12925494 130 17908419509630758928
13167823 11 18339921494687727955
13248334 5 18337674088974181346
13540713 4 18189921814774935066
13540713 5 18339344345467496254
13631057 29 18269833293584509623
13726171 33 17846229847350723745
14190465 44 17975410532486217296
14528608 73 18412546509054080893
15250474 111 18271511023653430423
1577012 14 18411980278057070116
20511986 3 18340192004713015973
20554085 129 18130496523161002160
21033648 144 18113614586577567095
21298829 104 18409169926152436628
21781055 127 16414085067199860179
23559900 14 17487052246403244511
3004659 81 18128817434907170691
3411729 13 18334013878914803602
4073 2 18334581252394636459
5080951 261 16371007473155222427
5104073 3 18113905935673412291
543368 44 18412829092755170705
5758199 1 18409450314765736580
6058803 2 18126561224626140483
6327066 14 18337112375707259524
67856867 119 18340762646230106586

> <PUBCHEM_SHAPE_MULTIPOLES>
526.3
19.7
4.56
0.99
1.51
2.53
-0.01
-22.97
2.51
6.68
-0.57
-0.66
0.48
-2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1099.639

> <PUBCHEM_SHAPE_VOLUME>
300.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
