NMPC 1047-euscaphic acid (471426)
  -OEChem-12162302583D

 83 87  0     1  0  0  0  0  0999 V2000
   -5.2922   -1.8005    1.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -1.5629    1.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379   -2.8567   -1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    2.9794   -0.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945    1.6440   -2.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692    1.0724    0.1040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4275   -0.1915   -0.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9894   -0.0386   -0.7515 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7979    0.5902    0.6675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6421    0.5652    0.5483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5150    1.7376    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -0.2760   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    1.9221    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -0.4372   -0.3499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2148    0.5304    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -0.8414   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    1.8331    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937   -1.4581   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154    0.8505    0.1172 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1300    1.5356    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    2.1422   -1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988   -0.9254    0.3400 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8555   -0.8713   -1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538   -1.7288    0.3336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2776    0.7997   -2.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263   -1.4968   -0.9602 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6477   -0.2731    1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942    0.5666    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409   -1.9132   -0.1324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9080    1.5178   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767    0.9321    2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812   -0.5730   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    1.8400   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -2.9990    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9694   -2.8154    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -0.9295    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287   -0.1099    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    2.7112    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877    1.1337    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677    2.3541    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    2.6615    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -0.5886   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869   -0.3319   -2.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593   -1.8760   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    2.3250    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    2.5834    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -2.1607   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -1.8645   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    2.4778    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.9164    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    3.0994   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    1.8352   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    2.3833   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7949   -0.9643    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -1.4417   -2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3960    1.8649   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.6998   -2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922    0.4913   -2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5368   -0.9605   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    0.2974    2.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -1.1599    1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046   -0.6374    2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800    0.2987    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367    1.4466    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279   -2.4056   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269    2.5362   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033    1.2500   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9868    1.5510   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    0.3902    2.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509    2.0037    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7410    0.7093    2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8286   -0.3015   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497   -0.6769   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969   -3.1830   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -3.8834    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -2.9391    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6223   -2.6901    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271   -2.3513    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908   -3.7867    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9563   -3.0071    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -2.4195    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5101   -2.8703   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    3.6323   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 77  1  0  0  0  0
  2 24  1  0  0  0  0
  2 81  1  0  0  0  0
  3 26  1  0  0  0  0
  3 82  1  0  0  0  0
  4 33  1  0  0  0  0
  4 83  1  0  0  0  0
  5 33  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  2  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 14 42  1  0  0  0  0
 15 22  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 23  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 26  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 19 33  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 26  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 29  1  0  0  0  0
 24 34  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 32  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 32  1  0  0  0  0
 29 35  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
471426

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
12 -0.28
14 0.14
16 0.14
19 0.06
2 -0.68
22 0.28
23 -0.29
24 0.28
26 0.28
3 -0.68
33 0.66
4 -0.65
5 -0.57
55 0.15
77 0.4
81 0.4
82 0.4
83 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 15 30 31 hydrophobe
3 4 5 33 anion
6 14 19 24 28 29 32 rings
6 6 7 8 10 11 13 rings
6 6 7 9 12 16 23 rings
6 8 10 15 18 22 26 rings
6 9 12 14 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
0007318200000001

> <PUBCHEM_MMFF94_ENERGY>
164.628

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.25

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18412263973204786068
11135609 12 17632024040094538342
11488393 25 16299776552130311106
11756154 67 17553496777937296862
11763715 3 17896334536109201500
12107183 9 17765721213130033195
12107698 1 18260829246587538524
12166972 35 18334016099091590588
12236239 1 18412545405316109364
12422481 6 17774726359516941847
12616971 3 18410013217189245765
12633257 1 16917062274357448117
12788726 201 17275117106250734136
13224815 77 18060698390214182309
13533116 47 18333735719515721156
13726171 33 17416141687458193248
13782708 43 17313100830780616202
14068700 675 18268991991243009162
14341114 176 18342740697623406755
14849402 71 18270958055472790064
14856354 85 18131075978304470151
14955137 171 17987799597436623950
15131766 46 18117850008569081037
15142383 8 18341891831718585976
15183329 4 18060140937745111725
15238133 3 17060062497518654161
15250474 111 18272363187829611103
15510800 12 17460326675482299355
15788980 27 18409165498129889597
15799311 1 18341342170689436051
1601671 61 17489875942038231933
17349148 13 18186804681623164644
17492 89 18268146462121536750
17844677 252 18113900433783492805
17857418 61 18342455924249053875
1813 80 18114177553605505405
19319366 153 18339634659433856006
19377110 9 18342457066636436696
21033648 29 16949997036960940900
21267235 1 18272654494555868974
22393880 68 17386275511394173837
22950370 63 18342174483732340753
23522609 53 18127720264216387313
23559900 14 18260827094244336408
23569914 152 15798150704634844247
3004659 81 18409444761135236874
338550 245 18342176652817620854
3411729 13 16629380623802747216
34797466 226 16588031254997794557
350125 39 18342738490474596188
3680242 22 18130514054194033026
392239 28 18342184345214928251
4015057 19 17968103083211841913
4073 2 18336548325561475467
4340502 62 18260267477749967898
439807 62 18412262874516285939
460360 51 18129108814051930021
46194498 28 17675925413372117140
463206 1 18341327872848770234
5104073 3 17918269870218469107
6086070 43 17417231200892506209
7495541 125 18273494584998693280

> <PUBCHEM_SHAPE_MULTIPOLES>
690.94
15.18
2.88
1.71
4.91
0.73
-0.01
5.05
1.92
-1.58
-0.09
0.65
-0.26
-1.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1471.971

> <PUBCHEM_SHAPE_VOLUME>
379

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
