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Showing structure for CHEM028730: Epicatechin-(2beta->7,4beta->6)-catechin
13990878 -OEChem-03242305053D 66 72 0 1 0 0 0 0 0999 V2000 1.5654 -0.9919 0.4024 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4231 0.3037 1.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 -0.8261 -2.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 -0.2551 0.4233 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2437 2.7131 -2.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2620 2.2249 -1.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 4.1914 -1.4968 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 4.6745 2.6796 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 -5.4230 -0.4991 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2720 -5.1682 0.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3262 -2.8944 -0.8936 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9366 -2.2176 1.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 1.2978 -1.2992 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9874 0.0448 -1.3478 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9118 -0.5899 0.0597 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7156 0.8982 -0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 2.2117 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5349 -0.2057 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3172 1.6540 0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 1.6402 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 -1.8272 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6905 1.2774 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8686 2.0866 -1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8539 0.1788 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 -0.5689 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1712 1.3186 -1.1244 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1630 0.6646 0.2650 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6536 3.6035 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8530 2.4819 1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3025 -3.0788 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1488 -1.6975 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 4.4277 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7902 3.8676 1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4407 -0.1093 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1248 -4.2044 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9709 -2.8229 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4590 -4.0764 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8042 -1.1585 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2462 0.2325 1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9793 -1.8695 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4211 -0.4784 1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7876 -1.5296 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1303 1.7303 -2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0241 0.3116 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8883 3.0307 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7863 2.3510 -2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 -1.4315 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2608 0.5644 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0599 1.4415 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 -0.3507 -3.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 2.0488 2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 -3.1888 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5830 -0.7336 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1483 5.5090 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 2.9871 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0106 -2.7163 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1994 2.8742 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 5.1582 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1777 -1.4406 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9740 1.0489 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1862 5.6026 2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0416 -0.2032 2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6770 -5.3203 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7538 -5.9484 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1647 -3.2730 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3647 -1.8436 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 50 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 20 1 0 0 0 0 5 55 1 0 0 0 0 6 26 1 0 0 0 0 6 57 1 0 0 0 0 7 28 1 0 0 0 0 7 58 1 0 0 0 0 8 33 1 0 0 0 0 8 61 1 0 0 0 0 9 35 1 0 0 0 0 9 63 1 0 0 0 0 10 37 1 0 0 0 0 10 64 1 0 0 0 0 11 40 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 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 28 2 0 0 0 0 18 25 1 0 0 0 0 19 29 2 0 0 0 0 20 22 2 0 0 0 0 21 30 2 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 34 1 0 0 0 0 27 49 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 29 51 1 0 0 0 0 30 35 1 0 0 0 0 30 52 1 0 0 0 0 31 36 2 0 0 0 0 31 53 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 56 1 0 0 0 0 38 40 1 0 0 0 0 38 59 1 0 0 0 0 39 41 2 0 0 0 0 39 60 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 62 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13990878 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 11 100 86 48 59 88 111 68 82 18 104 62 6 97 85 29 101 27 87 1 58 99 33 78 50 109 54 102 26 42 81 106 19 90 71 17 103 83 21 63 108 74 113 77 23 89 92 53 98 51 56 35 79 41 105 52 84 76 49 94 38 57 80 110 72 67 96 107 45 9 28 46 112 30 8 91 40 65 22 93 43 25 95 55 37 39 13 47 20 34 31 5 70 61 15 7 14 44 66 2 16 10 69 32 73 60 4 12 36 75 64 3 24 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 60 1 -0.36 10 -0.53 11 -0.53 12 -0.53 13 0.29 14 0.28 15 0.7 16 -0.14 17 -0.14 18 0.08 19 0.08 2 -0.36 20 0.08 21 -0.14 22 -0.14 23 0.14 24 0.08 25 -0.15 26 0.28 27 0.42 28 0.08 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.14 35 0.08 36 -0.15 37 0.08 38 -0.15 39 -0.15 4 -0.36 40 0.08 41 -0.15 42 0.08 47 0.15 5 -0.53 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 55 0.45 56 0.15 57 0.4 58 0.45 59 0.15 6 -0.68 60 0.15 61 0.45 62 0.15 63 0.45 64 0.45 65 0.45 66 0.45 7 -0.53 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 21 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 1 13 14 15 16 18 rings 6 16 18 20 22 24 25 rings 6 17 19 28 29 32 33 rings 6 2 13 14 15 17 19 rings 6 21 30 31 35 36 37 rings 6 34 38 39 40 41 42 rings 6 4 22 23 24 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 42 > <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> 986 > <PUBCHEM_CONFORMER_ID> 00D57BDE0000000B > <PUBCHEM_MMFF94_ENERGY> 145.1224 > <PUBCHEM_FEATURE_SELFOVERLAP> 108.219 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18266463299162300764 10169797 241 18341624727860801319 11399510 152 18342736338965637209 11411753 3 18187352213298472341 11607047 403 18266739263136567704 11621639 148 18341321225136539674 117089 54 18191876629915343175 12120059 9 17971450937278892226 12166972 35 18341897359357034979 12342043 65 18260549974554478517 12522641 24 18130510820068017185 12758862 65 18260544503394210306 13008946 335 17984693683431522576 13533116 47 18409453608941803593 13540713 4 18187912950974627157 13782708 43 18114744824158791691 13835254 42 18410860980032640561 14400156 188 18412549795464256618 14565420 104 17914893377532119992 14950920 106 18130508552979535793 15064986 96 18265591300467958072 15324884 4 17971162916671607900 15448158 91 18262504901844188830 16096371 109 18269832193408529865 16990366 60 18189325780640849730 17492 89 18409165489746021317 18393751 57 17908127021376596064 19315092 285 18273218581905101257 19319366 153 18057036032951958776 1979834 28 18262514930577474464 20505436 4 17487616553603397652 20775438 99 18043811094387716899 21049683 271 18409453553830142588 21987483 16 18197218255984275123 22899556 105 18193857946860525718 23559900 14 18187925036701186165 23569943 247 18188779327968139915 244849 19 18117533198547825020 24771750 20 18188781673151697284 2747138 104 17981876451395228018 32027 91 18337945693561709983 3504750 166 18412826859941401935 3552219 110 17632294507608172186 4144715 1 18192704558028994069 50009960 94 17678994076662566690 5104073 3 18342742910349839585 563151 74 18200870807002744920 57816373 69 18341900632481537935 5912855 24 17984694773931436647 6679774 75 18115855478123730912 6697151 62 18051384328346524636 86090 222 17749114365619499595 9555976 147 17703241611844168553 9831232 110 18335424530684889087 9962374 69 18410567418500688995 > <PUBCHEM_SHAPE_MULTIPOLES> 793.91 19.49 6.52 1.73 43.04 2.04 0.17 18.99 8.07 -15.26 0.91 0.07 -1.66 2.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 1813.882 > <PUBCHEM_SHAPE_VOLUME> 404.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028730: Epicatechin-(2beta->7,4beta->6)-catechin
