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Showing structure for CHEM030071: Prodelphinidin A1
14521015 -OEChem-03242314023D 68 74 0 1 0 0 0 0 0999 V2000 -2.5828 -0.9196 -1.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8533 1.4137 -0.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -0.7395 -0.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 1.1160 2.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -3.2210 0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -3.9522 -3.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8924 2.0506 -0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 5.1417 -2.6729 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4683 1.5468 0.6817 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9925 -2.7005 2.3307 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9964 -0.8121 2.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0549 0.1230 3.8009 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7839 1.1696 0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3890 1.1790 2.7482 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4248 0.3607 0.3729 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7906 0.1334 1.0245 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8249 0.1495 -0.1201 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1910 -0.8076 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 1.6484 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 -1.3555 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 -1.3181 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 2.0768 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2711 -2.3929 -1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2202 -0.1106 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 -2.9715 -1.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6612 -2.4824 -0.9537 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4389 -0.9893 -0.6904 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1165 -2.4077 -2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 -2.9233 -2.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 2.4023 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7102 3.2508 -1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4799 -1.2989 1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2251 0.8428 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4966 -0.4101 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 3.5729 -1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 3.9966 -1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4942 0.6069 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7490 -1.5350 1.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7561 -0.5821 1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6691 0.1208 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2934 -0.4087 1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2654 0.1252 2.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6412 0.6545 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4394 0.6565 1.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 0.4141 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 -0.8374 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 -4.0663 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -2.6612 -2.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6731 -2.6808 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 -0.4344 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 -2.8288 -2.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 0.8754 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6493 3.5861 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7037 -2.0514 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0581 1.7812 -0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5579 4.1616 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 -3.0203 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 -4.0841 -3.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 2.6935 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8326 0.1201 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3879 -0.8252 2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 5.5296 -2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2792 1.2194 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1811 -3.2368 2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9911 -1.6825 2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5994 0.8102 4.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3426 1.4934 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2967 0.7950 3.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 4 16 1 0 0 0 0 4 52 1 0 0 0 0 5 26 1 0 0 0 0 5 57 1 0 0 0 0 6 29 1 0 0 0 0 6 58 1 0 0 0 0 7 30 1 0 0 0 0 7 59 1 0 0 0 0 8 36 1 0 0 0 0 8 62 1 0 0 0 0 9 37 1 0 0 0 0 9 63 1 0 0 0 0 10 38 1 0 0 0 0 10 64 1 0 0 0 0 11 39 1 0 0 0 0 11 65 1 0 0 0 0 12 42 1 0 0 0 0 12 66 1 0 0 0 0 13 43 1 0 0 0 0 13 67 1 0 0 0 0 14 44 1 0 0 0 0 14 68 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 24 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 30 2 0 0 0 0 20 28 1 0 0 0 0 21 23 2 0 0 0 0 22 31 2 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 32 2 0 0 0 0 24 33 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 34 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 31 53 1 0 0 0 0 32 38 1 0 0 0 0 32 54 1 0 0 0 0 33 37 2 0 0 0 0 33 55 1 0 0 0 0 34 40 2 0 0 0 0 34 41 1 0 0 0 0 35 36 2 0 0 0 0 35 56 1 0 0 0 0 37 39 1 0 0 0 0 38 39 2 0 0 0 0 40 43 1 0 0 0 0 40 60 1 0 0 0 0 41 42 2 0 0 0 0 41 61 1 0 0 0 0 42 44 1 0 0 0 0 43 44 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14521015 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 11 13 25 1 26 15 22 3 9 8 21 2 17 24 19 10 27 20 18 23 16 29 5 28 14 30 4 6 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 62 1 -0.36 10 -0.53 11 -0.53 12 -0.53 13 -0.53 14 -0.53 15 0.29 16 0.28 17 0.7 18 -0.14 19 -0.14 2 -0.36 20 0.08 21 0.08 22 0.08 23 -0.14 24 -0.14 25 0.14 26 0.28 27 0.42 28 -0.15 29 0.08 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 0.08 37 0.08 38 0.08 39 0.08 4 -0.68 40 -0.15 41 -0.15 42 0.08 43 0.08 44 0.08 5 -0.68 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.4 58 0.45 59 0.45 6 -0.53 60 0.15 61 0.15 62 0.45 63 0.45 64 0.45 65 0.45 66 0.45 67 0.45 68 0.45 7 -0.53 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 23 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 14 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 1 15 16 17 18 20 rings 6 18 20 21 23 28 29 rings 6 19 22 30 31 35 36 rings 6 2 15 16 17 19 22 rings 6 24 32 33 37 38 39 rings 6 3 21 23 25 26 27 rings 6 34 40 41 42 43 44 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 44 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 998 > <PUBCHEM_CONFORMER_ID> 00DD92B700000007 > <PUBCHEM_MMFF94_ENERGY> 149.7343 > <PUBCHEM_FEATURE_SELFOVERLAP> 118.39 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18342459244311885171 10165383 225 17989491827662749850 10169797 241 17246714681355250179 10258939 38 18187927231497857688 10290309 65 18339075969745237414 11115154 58 16122981920257040583 11297750 10 17837792031446787799 12342043 65 17983027660663196462 12422481 6 18341610442888725363 12677640 9 17272275015075137935 13540713 4 18123187905523977772 13811026 1 18336267860250225483 14028597 1 17023179379691089017 14068700 675 16950004733510342445 14068700 686 18266181629982932751 14395042 24 17983565588575345591 14840074 17 18410569630735439620 15219462 58 17827625964158476967 15297060 5 17346603006230406686 15324884 4 18053094035016319508 15406563 190 18335691699273392044 15444296 121 18192153917525708962 15775530 1 17333102918606036623 15840311 113 17346329167863251603 18365409 1 17417520445528412079 18393751 57 18343863325024262830 19309040 13 16198168720514884360 1979834 28 18272944812184271111 21703447 108 18047753693866145739 2260408 40 17842871896079817915 23559900 14 18261967310427176593 23576562 1 12894488040831373216 24771293 8 18342739620151059509 255183 313 18201992257370818062 376196 1 17328273880875287516 469060 322 18266722731759700246 50009960 94 17751642293829999539 5252454 2 17988347227410498970 57527293 21 18271514300228160855 6523845 18 18130797720553702382 6679774 75 18338243785698784646 7399639 24 18269273469612652662 9962374 69 18190749820667073419 > <PUBCHEM_SHAPE_MULTIPOLES> 823.33 17.26 4.39 2.89 1.76 2.25 -0.72 -0.31 -18.1 0.21 5.01 -1.57 -0.47 3.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 1882.01 > <PUBCHEM_SHAPE_VOLUME> 420.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030071: Prodelphinidin A1
