NMPC 1593-vitexin (5280441)
  -OEChem-12162311473D

 51 54  0     1  0  0  0  0  0999 V2000
   -0.5168   -1.9413    0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760   -1.7872   -2.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -2.7587   -2.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -4.3991   -0.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    0.7274   -0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -3.2048    3.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309   -1.8413   -0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4742    2.8638    0.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    4.2052    0.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300    1.6132    0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -1.7618   -1.4859 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5794   -2.9664   -1.5064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2831   -1.8038   -0.2543 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2684   -3.1559   -0.1552 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2448   -3.1489    0.9818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1173   -0.5442   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -3.2267    2.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    0.7026   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -0.6336   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    1.8542    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852    0.5205   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723    1.7690    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034    3.1556    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089    1.9534    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268    3.1290    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    1.8647    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    2.9238   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225    0.7204    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366    2.8393   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.6361    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717    1.6955    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -0.8624   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374   -3.8721   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397   -2.6788   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142   -2.3659   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457   -3.9990    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -2.3699    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -4.1470    2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780   -1.8078   -3.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -3.5325   -2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127   -5.1095   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707    0.4535    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -2.3845    3.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    4.0833    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939   -1.7072   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408    3.6703    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    3.8223   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578   -0.1131    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152    3.6693   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036   -0.2564    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4909    2.4334   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 39  1  0  0  0  0
  3 12  1  0  0  0  0
  3 40  1  0  0  0  0
  4 14  1  0  0  0  0
  4 41  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 19  1  0  0  0  0
  7 45  1  0  0  0  0
  8 22  1  0  0  0  0
  8 46  1  0  0  0  0
  9 23  2  0  0  0  0
 10 31  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280441

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
8
9
10
3
7
11
2
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.56
10 -0.53
11 0.28
12 0.28
13 0.42
14 0.28
15 0.28
16 -0.14
17 0.28
18 0.08
19 0.08
2 -0.68
20 0.09
21 -0.15
22 0.08
23 0.47
24 0.05
25 -0.14
26 0.03
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 0.08
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.15
43 0.4
44 0.15
45 0.45
46 0.45
47 0.15
48 0.15
49 0.15
5 -0.16
50 0.15
51 0.45
6 -0.68
7 -0.53
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 donor
1 8 donor
1 9 acceptor
6 1 11 12 13 14 15 rings
6 16 18 19 20 21 22 rings
6 26 27 28 29 30 31 rings
6 5 18 20 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
57

> <PUBCHEM_CONFORMER_ID>
005092B900000001

> <PUBCHEM_MMFF94_ENERGY>
96.4115

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.4

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17683824467962570259
107951 10 18260272988008606490
1100329 8 17475801948601034025
11513181 2 17987791900232731927
11578080 2 17242435141454637503
12035759 4 17914302871321254679
12156800 1 16736120095355560202
12422481 6 17693060034970698258
12539773 59 14962263997492933926
12553582 1 17692526028574679564
12788726 201 18265891539666050632
13140716 1 18341336712192620305
133893 2 18047442588083165773
138480 1 17834395618716494698
14251757 5 18048329026552789916
14659021 117 17694482034243871016
14790565 3 18339367464923042241
14844126 61 17907570681983523984
15274700 242 18192407849335391864
15420108 30 17846229843319402751
15664445 248 17622452640718622055
15927050 60 18340771442877087989
16719943 64 18409729608162415224
19319366 153 17680421453677808680
19591789 44 18268145534102424709
20028762 73 17841155764556011479
20642791 35 18124042234632980037
20905425 154 18270402668296809093
21133410 221 15961116882789350818
21133410 230 17611798613627321714
21133665 82 18411140239153379524
21421861 104 18191872219268182649
22311459 1 18412546544495909825
23366157 5 17972607580086476361
23419403 2 17335402272108043202
23559900 14 17768246808571858885
23728640 28 18055353801836316462
24771293 8 16685671941793795793
3178227 256 18122072172411613411
3298306 158 18341898459116874708
3383291 50 18123747814794203042
3411729 13 18339929191158430721
5265222 85 18269847578730333652
5939293 188 17475793152396663844
59755656 215 18411418419346809797
6138700 20 18340487875623394446

> <PUBCHEM_SHAPE_MULTIPOLES>
579.27
7.72
6.1
1.67
6.3
2.36
-0.3
-7
0.18
-0.08
-0.89
0.02
2.81
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1278.76

> <PUBCHEM_SHAPE_VOLUME>
307.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
