NMPC 1277-myrianthic acid (182497)
  -OEChem-12162305433D

 84 88  0     1  0  0  0  0  0999 V2000
    5.1059    1.8417    1.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969    2.9903   -1.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028    1.4658    1.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494   -0.8529    1.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6678   -2.9889   -0.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -1.5806   -2.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860   -1.0410   -0.0066 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    0.2543   -0.5388 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7675    0.1342   -0.8798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9714   -0.6017    0.6142 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4633   -0.5107    0.3772 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3705   -1.7377    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447    0.2943   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473   -1.8887    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371   -0.4575    0.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2803    0.4328   -0.3017 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3704    0.9377   -1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470    1.5697   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -1.8701    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -0.8827    0.1331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2731   -1.6043    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -2.0690   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945    1.0144    0.1703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1032    0.9379   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312   -0.6504   -2.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    1.6269   -1.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8650    1.6879    0.4485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7979    0.2134    1.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4713   -0.6345    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3665    1.8699    0.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5434   -0.9064    1.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -1.3988   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0944    0.5289   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0606   -1.8268   -1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858    2.9811    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1815    2.7217    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    0.9592    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560    0.1131    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -2.7272    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595   -1.1711    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -2.3555    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661   -2.5935   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802    0.6224   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    0.4696   -2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    1.9816   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    2.2492   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843    1.9973   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -2.3897    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963   -2.5889    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544   -2.5629    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -1.0222    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711   -1.7415   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -2.2791   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398   -3.0454   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866    1.0857    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811    1.5295   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -0.5491   -2.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120   -0.2928   -2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -1.7187   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.1283   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    1.1147    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    0.5487    2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -0.3825    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326   -0.4104    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1052   -1.5180    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3863    2.4021   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600   -1.9319    2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760   -0.2585    2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462   -2.4442   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605   -1.1722   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8086   -1.3286   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0658    0.3009   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1579    0.6086    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    2.9194    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    3.2085   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    3.8397    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    1.8522    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1821    2.9172    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3068    2.2159    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117    3.6927    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    3.4531   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896    2.3024    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819   -1.7294    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -3.6131   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 77  1  0  0  0  0
  2 26  1  0  0  0  0
  2 81  1  0  0  0  0
  3 27  1  0  0  0  0
  3 82  1  0  0  0  0
  4 31  1  0  0  0  0
  4 83  1  0  0  0  0
  5 34  1  0  0  0  0
  5 84  1  0  0  0  0
  6 34  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  2  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 23  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 16 43  1  0  0  0  0
 17 24  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 26  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 20 34  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 26  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 30  1  0  0  0  0
 27 35  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 33  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 33  1  0  0  0  0
 30 36  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
182497

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 0.14
13 -0.28
16 0.14
17 0.14
2 -0.68
20 0.06
23 0.28
24 -0.29
26 0.28
27 0.28
3 -0.68
31 0.28
34 0.66
4 -0.68
5 -0.65
56 0.15
6 -0.57
77 0.4
81 0.4
82 0.4
83 0.4
84 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 1 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
3 5 6 34 anion
6 10 13 16 19 20 21 rings
6 16 20 27 29 30 33 rings
6 7 8 10 13 17 24 rings
6 7 8 9 11 12 14 rings
6 9 11 15 18 23 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <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>
0002C8E100000001

> <PUBCHEM_MMFF94_ENERGY>
172.9926

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.328

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18409730702820042911
10906281 52 17676787421487031462
12107183 9 17831013524927971016
12166972 35 17313385647199522700
12236239 1 18409730664218058719
12422481 6 17822570521325428844
12616971 3 18187085044145148150
12633257 1 17894630327556357306
13224815 77 18113623386580233142
13533116 47 17022897931195740786
13583140 156 16916778578745794415
13782708 43 17846219998495484990
13811026 1 18040710402718798475
14068700 675 18057027220575548639
14341114 328 18411704283316152428
14840074 17 17312829272577241766
14849402 71 18187087287057781764
14856354 85 18201998863315368983
15131766 46 15577568017915392181
15183329 4 18113053839620446030
15484559 13 15370317385855607847
1577012 14 18407760352777624052
15788980 27 18408606971760966902
15840311 113 18191032210155345613
17349148 13 17313105254533386838
17980427 23 18333736840264841781
19377110 9 18335702771028349641
20511986 3 18335128774841114001
21033648 144 17676766573583856414
21033648 29 17703789210656194744
23522609 53 17605865580079853220
23559900 14 17845385340463123238
23569914 2 17339792548987029744
23569917 315 17967537869843013059
23569943 247 16516790482272416362
24771293 8 18334288808699283444
34797466 226 17632304496530860205
350125 39 18040998432453906492
3504750 166 18339630187824320190
3633792 109 17968363582163877983
3680242 22 17967255282358150816
392239 28 18334857190989866160
394071 54 16226056647489175148
4073 2 17459199637023169144
5104073 3 17895201029609373640
57724786 102 17241061997365617628
6086070 43 18271804657075640960
77296 10 18272090448737044594
86090 222 15069472506071989608

> <PUBCHEM_SHAPE_MULTIPOLES>
705.65
15.91
2.84
1.76
5.52
0.78
-0.08
4.31
3.35
-1.62
-0.13
0.79
-0.21
-2.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1504.065

> <PUBCHEM_SHAPE_VOLUME>
386.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
