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Showing structure for CHEM024380: 14,19-Didehydrocondyfolan
131751004 -OEChem-03252311453D 42 46 0 1 0 0 0 0 0999 V2000 2.0169 1.2264 1.1159 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.3425 0.5962 -1.9367 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 0.8046 0.1700 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9832 0.1662 0.9994 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0174 0.7057 -1.4008 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0678 2.2638 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 -0.8460 -1.0085 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8378 -0.5064 -1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -1.0985 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 2.5070 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 0.2428 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0841 0.2945 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 0.9133 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 0.1560 -0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -2.3012 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1976 -0.1189 1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4774 -0.2580 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5165 -0.5650 1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 -3.5523 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 -0.6302 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6361 -0.0377 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 1.6162 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5102 2.3892 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5696 2.9646 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 -1.7231 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 -1.3947 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 -0.3120 -2.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 2.8254 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6757 3.2993 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8329 1.0790 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0538 -0.1041 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 0.2039 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9127 1.8016 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5427 0.3893 -2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 -2.3916 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 -0.0475 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 -0.3022 -1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0593 -0.8529 2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0361 -3.6681 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7629 -3.6017 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 -4.4131 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 -0.9684 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 15 2 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 2 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751004 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 6 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.81 10 0.27 11 -0.14 13 0.27 14 0.1 15 -0.29 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.87 20 -0.15 3 0.14 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 4 0.41 42 0.15 5 0.37 7 0.14 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 cation 1 19 hydrophobe 1 2 cation 1 2 donor 5 1 3 4 6 10 rings 5 2 3 5 11 14 rings 6 1 4 7 9 12 13 rings 6 11 14 16 17 18 20 rings 6 3 4 5 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 07DA5C5C00000001 > <PUBCHEM_MMFF94_ENERGY> 78.4467 > <PUBCHEM_FEATURE_SELFOVERLAP> 47.727 > <PUBCHEM_SHAPE_FINGERPRINT> 10064457 181 18121522372936116979 10863032 1 18264767653745272789 10948715 1 15912764028615308400 11067466 332 18333737935286153838 11578080 2 18043814186695377708 11582403 64 15661600362388976957 12202030 40 17968654913251976707 12326174 3 18272649064836004840 12423570 1 15518772883007354268 12808571 1 16773800337084797964 13140716 1 18125995216033298112 13538477 17 16271636905891446845 13583140 156 18269014071675042833 14787075 74 18270130131352990436 14817 1 16754674594360216220 16945 1 18412258467172620848 1813 80 17631193925821324356 18981168 100 14763764339865475082 19049666 15 18189041024208364733 21452121 199 18117828907309651442 21731516 1 18199469857226612107 23227448 37 17466517024319338876 23419403 2 16886606807295681754 23557571 272 17168137923518751261 23559900 14 17240751840470527650 23728640 28 16466135715076947171 2748010 2 16410710566565355732 296302 2 17749108919721747533 3797600 57 17271432814811529751 4175511 335 18260832587655434798 4340502 62 18127969918180730531 474 4 17557974328107559800 568465 68 18188782763065379833 77492 1 17275103989562815313 81228 2 16898745222524838186 > <PUBCHEM_SHAPE_MULTIPOLES> 401.63 5.44 2.45 1.67 4.28 1.34 -0.49 1.13 0.35 -2.36 0.89 0.35 -0.04 0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 901.109 > <PUBCHEM_SHAPE_VOLUME> 208.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024380: 14,19-Didehydrocondyfolan
