NMPC 026-(5S,7R,8R,9R,10S)-(-)-7,8-seco-7,8-oxacassa-13,15-diene-7,17-diol (54672538)
  -OEChem-10062318523D

 55 57  0     1  0  0  0  0  0999 V2000
   -0.5723    1.4479   -0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    3.2996    0.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417    2.4457   -0.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424   -0.9373    0.3324 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0374    0.3317   -0.2166 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6142    0.1983   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -0.8638   -0.0741 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8294   -2.2222   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067   -1.1608   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186    1.6491    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431   -2.3424   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    0.4653    0.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3526   -1.1042    1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -2.0382    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    2.3418   -0.1658 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3632    0.3835    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    1.2877   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    0.4417    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -2.0325   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -0.6974   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    1.7929    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -0.7739   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161   -1.9125   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199    0.4177   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   -0.9351   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   -2.2513   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -3.1245    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -1.1744   -1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -1.2941   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.4861    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    2.3894    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823    0.7581    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -2.4383    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -3.2648   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -0.3547    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -1.0487    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -2.0825    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -1.9750    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851   -3.0039    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    2.8949   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225   -0.4491    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.4488    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718    1.3018    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293    1.1394   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.2550   -2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    2.2981   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -2.8144    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -2.3360   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801    2.4132    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687    1.7071    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    4.0131    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582    0.1353   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    3.3125   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976   -1.8830   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8744   -2.8925   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 51  1  0  0  0  0
  3 21  1  0  0  0  0
  3 53  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  2  0  0  0  0
 22 52  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54672538

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
12 0.42
15 0.56
18 -0.28
19 0.14
2 -0.68
20 -0.14
21 0.42
22 -0.15
23 -0.3
3 -0.68
51 0.4
52 0.15
53 0.4
54 0.15
55 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 23 hydrophobe
1 3 acceptor
1 3 donor
3 6 16 17 hydrophobe
6 4 5 6 8 9 11 rings
6 7 12 14 18 19 20 rings
7 1 4 5 7 10 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03423C9A00000001

> <PUBCHEM_MMFF94_ENERGY>
84.9463

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.796

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261678189606988251
10498660 4 18337669698530459701
10616163 171 18411989048306312222
10863032 1 18271527490040240136
10967382 1 18411420652228792818
1100329 8 17977381634088819123
11132069 177 18409727327133899888
11578080 2 17488724744752995648
116883 192 18126294043158133638
11806522 49 18409729599250681743
12011746 2 18410011069895541095
12236239 1 17822003229413369754
12403259 226 18411132576351584925
12553582 1 18411145769910674665
12596599 1 17843981259513257402
13140716 1 17905885130178199283
13224815 77 18113339695542789858
13583140 156 14404623130318371387
138480 1 15169114338532308529
14081887 123 18342447106897798128
14787075 74 18261680362533314200
14790565 3 17836374748321913721
15196674 1 18410857624844524030
15536298 74 18342459222863207694
1601671 61 18411701014639980363
16752209 62 18409439285373707227
16945 1 18267029533820685090
17357779 13 18335688469235595373
17492 54 17896612858732871252
17492 89 18339081467118967566
19591789 44 18410575054756927175
200 152 18060138782188545679
20510252 161 18342175531899410169
20645477 70 18264201598994538135
20691752 17 17386291995399514962
20715895 44 17683227084902785549
20871999 31 18409449150802809967
20905425 154 18340488859471507588
21029758 11 18412825802640890785
21267235 1 18410865355896894342
221357 26 18411699902723628807
221490 88 18193280925676019203
22289505 5 18408314497636625759
22393880 68 18261384499795814487
2334 1 18409727335781726819
23352939 185 18272378602577317843
23379529 103 17986122815986680318
23402539 116 18337950083018149886
23557571 272 18342454829507218586
23558518 356 18120664526338309432
23559900 14 18197214750937150278
23566358 2 18410570669795427695
2748010 2 18411133593857764467
2871803 45 18334010618544028319
3004659 81 18259704497726669566
34934 24 18410569552945837152
350125 39 18410579487933439969
474 4 17459198524399864054
5104073 3 18340487768291709522
633830 44 17458640964472032846
7164475 11 18336832979288673652
7364860 26 18197777906521097945
7832392 63 18412547587127632946
9709674 26 18410863156731252974

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
8.94
3.08
1.04
3.79
1.14
-0.21
-2.39
1.87
0.69
0.06
-0.74
0
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
944.239

> <PUBCHEM_SHAPE_VOLUME>
255.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
