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Showing structure for FDB018287 (Cycasin)
9572792 -OEChem-03252303403D 33 33 0 1 0 0 0 0 0999 V2000 0.2787 -0.3767 0.5795 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8058 1.4255 -0.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 -1.4277 -0.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 1.6802 0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 1.8789 1.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 -3.0879 0.6815 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5905 -0.4879 -1.4316 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.7376 0.6078 -0.6617 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 -0.0042 -0.5166 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5351 0.7935 -0.7543 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6040 -0.6055 -0.1365 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2067 -1.2392 -0.0867 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4581 1.6369 -0.0724 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1284 0.8832 -0.0788 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2198 -2.5667 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 1.0377 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2747 -0.1479 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 0.7220 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 -0.5490 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 -1.4290 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 2.6193 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 0.7178 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5402 -2.4354 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8753 -3.2981 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 0.8490 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0843 -1.4888 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 1.0488 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 1.8059 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9915 0.2112 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6696 -2.4268 1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 -0.8432 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2597 -0.6334 0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4535 0.8105 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 25 1 0 0 0 0 3 11 1 0 0 0 0 3 26 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 15 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M CHG 2 7 -1 9 1 M END > <PUBCHEM_COMPOUND_CID> 9572792 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 16 71 338 543 106 722 442 528 41 424 91 197 252 611 409 707 626 176 764 279 156 549 384 340 521 389 509 788 11 342 90 213 792 125 368 430 510 621 939 116 366 72 375 8 622 745 665 703 163 146 664 822 69 288 833 257 73 915 105 53 504 563 897 803 253 613 647 729 489 683 642 952 560 383 829 332 666 575 18 201 17 620 816 353 682 743 746 437 211 333 819 129 936 419 520 188 245 519 19 309 231 532 12 534 24 259 873 140 663 403 872 637 284 854 453 2 362 643 486 583 350 431 7 728 818 88 649 204 167 444 480 4 468 377 118 56 103 956 656 938 927 794 20 677 651 673 150 300 111 505 174 237 624 361 396 425 527 50 429 466 755 727 13 721 113 15 880 791 293 724 230 70 44 47 352 399 308 322 228 48 318 852 256 93 43 153 304 249 475 935 1 169 348 653 155 401 324 180 6 930 184 316 344 781 171 469 449 149 585 124 45 832 120 141 137 22 838 205 488 365 809 599 144 99 165 30 306 75 26 3 232 335 83 270 525 336 412 646 416 734 462 394 74 133 671 775 37 909 485 94 492 305 39 84 813 697 9 55 644 138 281 297 79 190 23 834 98 14 768 941 919 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.53 17 0.1 2 -0.68 25 0.4 26 0.4 27 0.4 3 -0.68 30 0.4 4 -0.56 5 -0.68 6 -0.68 7 -0.63 8 -0.45 9 0.74 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 anion 6 1 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 1 > <PUBCHEM_CONFORMER_ID> 009211B800000010 > <PUBCHEM_MMFF94_ENERGY> 58.4565 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.965 > <PUBCHEM_SHAPE_FINGERPRINT> 11806522 49 18343298141708433324 13380535 76 18339928211984579636 14251717 144 18409446968563726070 14576447 43 18131063891828597261 14787075 74 18201715155092703840 15375462 189 18272092652207787281 15757776 16 18410852122949148463 15852999 172 17748830730289387211 16945 1 18044670706537666592 18186145 218 18259707783170740621 19422 9 17988649553677913373 20645477 70 18342731884972949573 21634736 98 18200871889186498391 2255824 54 18410015433292273572 23402539 116 18124319294747684230 23402655 69 18413110528834459341 23598291 2 18201724986072513813 257057 1 17395281426422441170 2748010 2 18192167085841976666 2871803 45 18410008815132597677 3060560 45 18113896087038985084 543358 83 18194399983863372565 58051976 378 18336547213049043965 581208 293 18410570695212063009 81228 2 17470724876270843283 8199 65 18408887304307999378 > <PUBCHEM_SHAPE_MULTIPOLES> 298.8 7.1 2.53 1.05 7.54 1.71 -0.05 -0.25 -2.17 -1.72 0.69 0.46 -0.03 -0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 593.323 > <PUBCHEM_SHAPE_VOLUME> 174.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB018287 (Cycasin)
