@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443961 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 31.6430 0.8194 1.8215 S 1 noname -0.0613 2 O1 32.6629 0.1634 2.8485 O.2 1 noname -0.1932 3 O2 31.2340 2.3563 1.8175 O.2 1 noname -0.1932 4 N1 30.2440 -0.1154 1.7325 N.3 1 noname 0.0110 5 C1 32.3869 0.5464 0.2076 C.3 1 noname 0.0604 6 C2 29.0660 0.3985 1.1256 C.3 1 noname 0.0294 7 C3 30.2419 -1.4683 2.1656 C.3 1 noname 0.0294 8 C4 28.6580 -0.5114 -0.0442 C.3 1 noname 0.0173 9 C5 29.8319 -2.3762 0.9947 C.3 1 noname 0.0173 10 N2 28.6359 -1.8663 0.4077 N.3 1 noname -0.1357 11 C6 27.4959 -2.5972 0.3648 C.2 1 noname -0.0434 12 C7 26.7829 -2.8481 1.5508 C.2 1 noname -0.0377 13 C8 27.0009 -3.0761 -0.8601 C.2 1 noname -0.0764 14 C9 25.5589 -3.5501 1.5198 C.2 1 noname -0.0008 15 C10 25.7869 -3.7800 -0.9020 C.2 1 noname -0.0475 16 O3 24.8119 -3.7920 2.6398 O.3 1 noname -0.2731 17 C11 25.0539 -3.9990 0.2789 C.2 1 noname -0.0331 18 C12 25.1978 -3.3400 3.9408 C.3 1 noname 0.0424 19 N3 23.8369 -4.5919 0.1950 N.3 1 noname 0.0346 20 C13 22.6790 -3.9019 0.3281 C.2 1 noname 0.0829 21 N4 22.6759 -2.5659 0.5471 N.2 1 noname -0.2409 22 N5 21.4890 -4.5438 0.2441 N.2 1 noname -0.2645 23 C14 21.5409 -1.8459 0.6982 C.2 1 noname 0.0365 24 C15 20.3130 -3.8818 0.3812 C.2 1 noname 0.0066 25 N6 21.6139 -0.5149 0.9182 N.3 1 noname -0.1037 26 C16 20.3029 -2.4988 0.6162 C.2 1 noname -0.0326 27 C17 22.8518 0.1880 0.9902 C.3 1 noname 0.0127 28 C18 22.5807 1.7020 0.9653 C.3 1 noname -0.0373 29 C19 23.6367 -0.1638 2.2713 C.3 1 noname -0.0373 30 C20 23.9056 2.4800 0.9983 C.3 1 noname -0.0518 31 C21 24.9686 0.5991 2.3063 C.3 1 noname -0.0518 32 C22 24.7155 2.1141 2.2523 C.3 1 noname -0.0532 33 H1 31.7018 0.8865 -0.5682 H 1 noname 0.0440 34 H2 33.3208 1.1035 0.1406 H 1 noname 0.0440 35 H3 32.5858 -0.5174 0.0776 H 1 noname 0.0440 36 H4 29.2340 1.4095 0.7537 H 1 noname 0.0458 37 H5 28.2630 0.4215 1.8636 H 1 noname 0.0458 38 H6 31.2298 -1.7612 2.5196 H 1 noname 0.0458 39 H7 29.5259 -1.5823 2.9796 H 1 noname 0.0458 40 H8 27.6840 -0.1883 -0.4212 H 1 noname 0.0448 41 H9 29.3919 -0.4153 -0.8451 H 1 noname 0.0448 42 H10 29.7048 -3.3981 1.3607 H 1 noname 0.0448 43 H11 30.6248 -2.3702 0.2458 H 1 noname 0.0448 44 H12 27.1488 -2.4981 2.4358 H 1 noname 0.0667 45 H13 27.5138 -2.8991 -1.7240 H 1 noname 0.0639 46 H14 25.4219 -4.1060 -1.7979 H 1 noname 0.0640 47 H15 24.4318 -3.6370 4.6578 H 1 noname 0.0535 48 H16 26.1478 -3.7919 4.2309 H 1 noname 0.0535 49 H17 25.2898 -2.2530 3.9539 H 1 noname 0.0535 50 H18 23.7929 -5.5418 0.0101 H 1 noname 0.1374 51 H19 19.4329 -4.3927 0.3142 H 1 noname 0.0841 52 H20 20.7889 -0.0119 0.9972 H 1 noname 0.1299 53 H21 19.4259 -1.9898 0.7213 H 1 noname 0.0672 54 H22 23.4577 -0.0628 0.1173 H 1 noname 0.0468 55 H23 22.0407 1.9591 0.0524 H 1 noname 0.0282 56 H24 21.9737 1.9820 1.8273 H 1 noname 0.0282 57 H25 23.0427 0.0991 3.1483 H 1 noname 0.0282 58 H26 23.8487 -1.2307 2.2993 H 1 noname 0.0282 59 H27 24.4896 2.2391 0.1084 H 1 noname 0.0267 60 H28 23.6956 3.5490 1.0063 H 1 noname 0.0267 61 H29 25.5806 0.3002 1.4544 H 1 noname 0.0267 62 H30 25.4995 0.3541 3.2273 H 1 noname 0.0267 63 H31 25.6714 2.6381 2.2293 H 1 noname 0.0266 64 H32 24.1645 2.4212 3.1413 H 1 noname 0.0266 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 33 1 8 5 34 1 9 5 35 1 10 6 8 1 11 6 36 1 12 6 37 1 13 7 9 1 14 7 38 1 15 7 39 1 16 8 10 1 17 8 40 1 18 8 41 1 19 9 10 1 20 9 42 1 21 9 43 1 22 10 11 1 23 11 12 2 24 11 13 1 25 12 14 1 26 12 44 1 27 13 15 2 28 13 45 1 29 14 16 1 30 14 17 2 31 15 17 1 32 15 46 1 33 16 18 1 34 17 19 1 35 18 47 1 36 18 48 1 37 18 49 1 38 19 20 1 39 19 50 1 40 20 21 2 41 20 22 1 42 21 23 1 43 22 24 2 44 23 25 1 45 23 26 2 46 24 26 1 47 24 51 1 48 25 27 1 49 25 52 1 50 26 53 1 51 27 28 1 52 27 29 1 53 27 54 1 54 28 30 1 55 28 55 1 56 28 56 1 57 29 31 1 58 29 57 1 59 29 58 1 60 30 32 1 61 30 59 1 62 30 60 1 63 31 32 1 64 31 61 1 65 31 62 1 66 32 63 1 67 32 64 1 @SUBSTRUCTURE 1 noname 1