NMPC 688-Bryonolic acid (159970)
  -OEChem-12012308303D

 81 85  0     1  0  0  0  0  0999 V2000
   -6.8536    1.9217   -1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084    2.9293    0.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226    1.3673   -0.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584   -0.0810    0.4330 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3663   -1.3940    0.4426 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7945   -0.4326    0.6528 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3681   -1.6490   -0.1569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1414   -1.0448    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -2.3108   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    0.8141    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673    0.4477    0.7540 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3319   -2.7655   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    0.1179    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    0.7853    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312   -0.3521   -0.4270 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0027   -1.2023   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    1.1601    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529    1.0913   -0.5800 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0652    0.7195   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -2.1006   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -2.1827    1.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -0.0139   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323   -1.8474   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059   -0.1645   -1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239    1.9559    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846   -2.3229    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4855    1.5313   -0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8938    2.2951    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040    0.0745    2.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116    2.0881   -1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   -0.6282   -2.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3607   -0.6022    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967    1.7952   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -0.7596    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -1.8239   -1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -3.2217   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    1.7583    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079    0.3272    2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -3.4878    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -3.3597   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    1.6974    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604    0.5908    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -0.0398   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    2.0803    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    1.4097    2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -0.8245   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395   -2.0722   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481    0.2471   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    0.8375   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591    1.7343   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -2.1801   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -3.0779    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -1.6690    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255   -3.1679    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -2.3590    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -2.4473   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -2.2295    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517   -0.6509   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881    0.1045   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    2.2838   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    2.5588    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702   -2.7532    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -3.1356    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627   -1.6194    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780    1.8782   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790    2.1178    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    3.3724    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693    0.2602    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -0.9752    2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.6697    2.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269    2.9205   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    2.5288   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    1.6119   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740   -1.7222   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622   -0.3060   -2.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6750   -0.3310   -2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664   -1.6577    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3989   -0.0640    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3754   -0.5486   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1789    1.6268   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4183    3.3803    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 80  1  0  0  0  0
  2 33  1  0  0  0  0
  2 81  1  0  0  0  0
  3 33  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  2  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 17  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 29  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 43  1  0  0  0  0
 16 24  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 24  1  0  0  0  0
 18 30  1  0  0  0  0
 18 33  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 27  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 28  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
159970

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.14
13 -0.28
17 0.14
18 0.06
2 -0.65
20 0.14
27 0.28
3 -0.57
33 0.66
5 0.14
8 -0.28
80 0.4
81 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 33 anion
3 22 31 32 hydrophobe
6 11 15 22 25 27 28 rings
6 4 5 6 7 9 12 rings
6 4 5 8 10 13 17 rings
6 6 7 14 16 18 24 rings
6 8 11 13 15 20 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
000270E200000001

> <PUBCHEM_MMFF94_ENERGY>
148.8563

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.943

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18342173341545203735
10675989 125 18338235934244827306
10692045 39 14418121890612770552
11135609 187 18342735251615918993
11763715 3 12822749296502089466
11961588 58 18335414669302294643
12236239 1 18408882915199575963
12422481 6 17386001801998267036
12788726 201 17417818296587284641
13150687 139 17846228804259155596
13690498 29 17701812413789471671
13782708 43 13254795724609989453
14068700 675 17913774912846467426
14394314 77 18413113840634689361
14528608 73 18342176652564088340
14767858 380 18130505318188374389
14790565 3 18196376922976103617
14931854 50 18059867177284207612
15082195 135 18201722898861047280
15183329 4 17632576037696484469
15289351 153 17846216679777982344
15475509 84 12901536936815751998
15799311 1 16200167486107743271
15961568 22 18186519899479997380
17349148 13 15770060523153676403
18222031 100 15482667978951536688
18335252 98 18336551616324439307
18608769 82 18266182906385278875
19319366 153 18411694387675261166
1979834 28 13551471432505276512
20511986 3 18411689998418267814
20715895 44 18408041836349589548
21033648 144 17968090898653003679
21033648 29 17240491312038841426
21033650 10 15410349762156543211
21298829 104 18335423469416614484
22393880 68 17917704759706547679
23522609 53 17488487259337882281
23559900 14 18059569251786123305
23569914 152 17197151655926962100
23569914 2 17172599758979913653
2838139 119 18188487948411039805
3004659 81 18341329990283445450
3117164 225 10737293454236765301
34797466 226 17917720101403653878
350125 39 18343305894583514235
3610482 184 16772699674627625745
3633792 109 18339643339572628392
3737641 26 10302997330865433804
4149490 64 18259705583916143851
44317340 157 18339367374907141577
465052 167 8862943892329180224
474 4 18186807997512035994
5104073 3 18113905931119956107
6036956 94 16749593755856709116
6669772 16 17416106507581428096
9981440 41 18335989778451089010

> <PUBCHEM_SHAPE_MULTIPOLES>
661.52
16.03
2.87
1.59
3.41
0.11
0.05
-8.45
-5.5
-1.97
-0.07
0.7
0
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1409.351

> <PUBCHEM_SHAPE_VOLUME>
362.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
