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Showing structure for BMDB0109648 (Raffinose)
439242 -OEChem-09032120363D 66 68 0 1 0 0 0 0 0999 V2000 -2.8577 -1.1004 0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0627 1.2206 -0.4137 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7193 -0.1993 -0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 0.4606 0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 0.0452 2.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1963 1.8516 0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 0.9030 1.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 -3.2967 -1.6523 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -4.2195 -0.5895 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 -2.6145 1.6177 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3373 -1.5096 -1.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 2.3354 -1.8983 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 1.2514 -2.7282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8862 3.6897 0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3969 1.1510 -0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8428 -1.4340 2.7525 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7577 -0.0125 -0.1769 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6121 0.2364 1.0662 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9756 1.7055 0.9561 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7800 -1.0462 -0.9259 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8386 2.3097 0.1271 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2424 -2.4328 -1.2837 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0511 -0.6950 0.6870 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4670 -3.0539 -0.1236 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5735 -2.0704 0.4159 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5842 -0.3341 -1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 0.3440 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9449 1.4192 0.3081 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6190 1.8848 -0.9850 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9036 3.1916 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 0.7511 -1.6059 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4070 0.1720 -0.5738 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6544 -0.2165 0.7055 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5927 -0.6874 1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4765 -0.4316 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1013 2.1963 1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1021 -0.6138 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2154 2.8787 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 -2.3528 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -0.7594 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 -3.3910 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3974 -1.9916 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9959 -0.4950 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2777 0.4771 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 1.3126 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 0.0507 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 2.2957 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 2.7376 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 2.6176 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 4.0373 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 -0.0301 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -0.6867 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 -1.0203 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4107 0.2505 3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3746 2.8043 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 -2.8753 -2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8192 -3.9525 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 -2.6654 2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 0.1545 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3706 -1.3456 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8685 -1.6817 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 3.0493 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6784 0.5157 -3.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 4.2430 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 1.8356 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 -1.7272 3.4443 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 21 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 18 1 0 0 0 0 5 54 1 0 0 0 0 6 19 1 0 0 0 0 6 55 1 0 0 0 0 7 28 1 0 0 0 0 7 33 1 0 0 0 0 8 22 1 0 0 0 0 8 56 1 0 0 0 0 9 24 1 0 0 0 0 9 57 1 0 0 0 0 10 25 1 0 0 0 0 10 58 1 0 0 0 0 11 26 1 0 0 0 0 11 61 1 0 0 0 0 12 29 1 0 0 0 0 12 62 1 0 0 0 0 13 31 1 0 0 0 0 13 63 1 0 0 0 0 14 30 1 0 0 0 0 14 64 1 0 0 0 0 15 32 1 0 0 0 0 15 65 1 0 0 0 0 16 34 1 0 0 0 0 16 66 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 30 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439242 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 12 44 49 20 55 21 60 10 26 8 48 40 9 46 29 4 42 22 43 50 28 45 58 57 27 54 30 51 3 59 18 15 56 61 23 5 38 31 39 2 53 33 24 25 34 47 14 37 36 41 7 11 32 19 16 17 52 35 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.68 17 0.56 18 0.28 19 0.28 2 -0.56 20 0.56 21 0.28 22 0.28 23 0.28 24 0.28 25 0.28 26 0.28 27 0.28 28 0.56 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.28 4 -0.56 5 -0.68 54 0.4 55 0.4 56 0.4 57 0.4 58 0.4 6 -0.68 61 0.4 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 7 -0.56 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 2 17 18 19 21 rings 6 3 20 22 23 24 25 rings 6 7 28 29 31 32 33 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 14 > <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> 0006B3CA00000001 > <PUBCHEM_MMFF94_ENERGY> 109.5136 > <PUBCHEM_FEATURE_SELFOVERLAP> 152.475 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 18412545413842857628 1100329 8 17909259523549466519 11578080 2 17024864858745414877 12422481 6 17976239267557289706 12516196 113 8790882960685152561 12788726 201 17904771324736043662 12978246 48 18408888408083173232 13583140 156 17167577219632733179 13782708 43 16773233023782494031 14251757 17 16630254614575593876 14790565 3 18270399390962520586 14840074 17 17894920641576348373 15021287 119 17749096765496907024 15183329 4 18131073714640329516 15575132 122 18259706683886713893 15664445 248 16108378413086390886 17809404 112 16773803649264193342 17818456 19 18411131446685430864 21033650 10 18129119904100625708 22122407 14 16660637449609176461 3298306 158 17988929950612759886 338550 245 18337673006251396082 3610482 184 18190477123912114412 4098825 35 13470689244166890435 5283173 99 14907914729730867650 7226269 152 17847057779421849064 9981440 41 18411419467461417403 > <PUBCHEM_SHAPE_MULTIPOLES> 605.8 14.03 3.82 1.94 6.39 1.52 -0.1 -6.61 -0.56 -2.68 0.64 2.08 0.21 -3.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 1257.19 > <PUBCHEM_SHAPE_VOLUME> 341.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109648 (Raffinose)
