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Showing structure for CHEM025733: 19-Monoacetyl cincassiol A
157009898 -OEChem-03242320043D 59 62 0 1 0 0 0 0 0999 V2000 1.0980 -0.4887 -1.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 -0.0054 2.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 1.0477 2.7467 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4739 2.3747 0.9675 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7878 1.5880 -1.9997 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5673 -1.8331 -2.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2455 -0.0137 -0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0606 -1.6523 -1.5572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 0.2501 -0.2384 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6069 -0.9927 1.3859 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0710 -0.6936 0.9464 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0036 0.4689 1.4538 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7846 1.2831 0.3661 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0804 0.7903 -0.8531 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9712 -1.8644 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 0.6623 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -1.8797 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0097 -0.3713 -1.2833 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2890 1.8177 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -1.7233 2.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2654 -1.3646 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 1.4816 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 -1.3872 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 1.8462 -0.7667 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3425 0.1585 -1.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 0.5977 -1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6615 2.7122 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9612 -1.1387 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6237 -1.6702 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6158 1.4232 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 -2.5316 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 -2.4734 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 1.2109 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 -0.2809 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -2.0112 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 -2.8888 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5332 -0.9150 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 2.4104 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 -1.1864 3.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9856 -2.7144 2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5236 -1.8645 3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8925 -0.8860 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8326 -2.2263 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9867 -0.6590 2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 0.6151 3.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 2.9447 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 2.4383 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9911 -0.6683 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1890 0.8013 -2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 0.7399 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 2.3716 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 -0.1227 -1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3077 0.9033 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9487 2.1970 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5822 3.0142 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1273 3.6262 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8659 -1.9295 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3158 -0.9245 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1890 -2.5724 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 44 1 0 0 0 0 3 12 1 0 0 0 0 3 45 1 0 0 0 0 4 13 1 0 0 0 0 4 46 1 0 0 0 0 5 14 1 0 0 0 0 5 51 1 0 0 0 0 6 23 2 0 0 0 0 7 26 1 0 0 0 0 7 28 1 0 0 0 0 8 28 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 21 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 22 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 23 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009898 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 17 29 6 5 35 32 1 3 24 22 20 21 16 34 9 14 18 7 4 19 8 15 28 10 33 13 12 30 26 31 11 25 23 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.43 11 0.28 12 0.28 13 0.42 14 0.28 16 0.14 17 0.06 19 -0.29 2 -0.68 22 -0.28 23 0.66 24 0.14 26 0.28 28 0.66 29 0.06 3 -0.68 38 0.15 4 -0.68 44 0.4 45 0.4 46 0.4 5 -0.68 51 0.4 6 -0.57 7 -0.43 8 -0.57 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 acceptor 5 12 13 16 19 22 rings 6 9 11 14 15 18 21 rings 8 1 9 10 11 12 13 17 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 095BC7EA00000002 > <PUBCHEM_MMFF94_ENERGY> 112.2712 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.296 > <PUBCHEM_SHAPE_FINGERPRINT> 10064457 181 16845289514319729679 10076449 9 17845948398365194086 10759866 29 17894904110194289363 10863032 1 17603880970191577160 10928967 22 18200300135189196927 10930396 42 17532630491626898272 10948715 1 17095819728256161040 11135609 12 18196098746529475747 11370993 70 16950290610807256760 11578080 2 16843036691997567474 11796584 16 17987236616785247398 11961588 58 17531534303533065108 12011746 2 13767926814835114686 12035758 1 16988548122602698794 12077114 3 12107797310832903789 12236239 1 18335701590582366846 12467345 10 18113338621695757070 12788726 201 18338795612330208121 12969540 114 16153719691176406750 13224815 77 18270949211881393429 13464513 79 18271243919546964983 13544653 18 14189289310199965852 13726171 33 18342469105694343017 14178342 30 17773597122721431169 14787075 74 18186525388637332168 15142383 8 15841283558022871643 15209289 33 16486979470542044647 15848702 105 18334297582388645190 16945 1 18411983555085189440 17349148 13 16950279590195715865 17492 54 18113904878784246965 1813 80 15769783450455374624 20587220 17 7850813684072758547 20691752 17 18195786673904756423 20739085 24 13183017440932350778 21927370 108 15553901992601438054 22182313 1 17845636106175344584 22393880 68 18188202118189882757 23227448 37 17605865679185490044 23419403 2 17838362987234559792 23559900 14 17978782416155946506 238 59 17458065979735658449 2838139 119 17168156615570059844 3052486 1 18270386218429770455 3493558 16 15941499885097851711 3737641 26 16916522341097239959 3797600 57 18334851745081701855 404807 78 15359396375571846787 4280585 95 17398101660847739946 4340502 62 17531806977646720616 484989 97 17532390822611250106 495365 180 13407059389095954737 5895379 119 14926994508005416125 633830 44 16878794759842623893 6669772 16 18047473619027415132 70251023 43 14925603621322048419 7495541 125 18343863333450062951 > <PUBCHEM_SHAPE_MULTIPOLES> 549.85 9.18 2.49 2.14 6.44 0.23 -0.44 -1.41 4.86 1.11 -0.4 -0.42 -0.44 -1.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 1193.727 > <PUBCHEM_SHAPE_VOLUME> 298.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025733: 19-Monoacetyl cincassiol A
