@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439956 76 82 1 SMALL USER_CHARGES @ATOM 1 S1 6.0550 -6.8703 -1.8951 S.3 1 noname -0.2063 2 C1 5.9140 -5.4973 -0.8431 C.2 1 noname 0.0405 3 C2 4.4390 -6.5593 -2.4281 C.2 1 noname 0.0149 4 C3 6.9319 -5.0632 0.0368 C.2 1 noname -0.0023 5 C4 4.6870 -4.8203 -0.9321 C.2 1 noname 0.0283 6 C5 3.8300 -5.4422 -1.8420 C.2 1 noname 0.0034 7 C6 3.7560 -7.3432 -3.3720 C.2 1 noname -0.0247 8 C7 8.1478 -5.7782 0.1748 C.2 1 noname 0.0090 9 C8 6.6949 -3.8992 0.8028 C.2 1 noname -0.0199 10 C9 4.4540 -3.6733 -0.1431 C.2 1 noname 0.0292 11 C10 2.5120 -5.0922 -2.2040 C.2 1 noname -0.0416 12 C11 2.4400 -6.9971 -3.7289 C.2 1 noname -0.0574 13 C12 8.1578 -7.1581 0.4928 C.2 1 noname 0.0535 14 C13 9.3837 -5.1101 0.0259 C.2 1 noname -0.0202 15 C14 5.4708 -3.2132 0.7138 C.2 1 noname -0.0078 16 O1 3.2769 -2.9993 -0.1900 O.3 1 noname -0.2690 17 C15 1.8210 -5.8741 -3.1479 C.2 1 noname -0.0565 18 O2 6.9718 -7.8261 0.6859 O.3 1 noname -0.1934 19 C16 9.3777 -7.8581 0.6419 C.2 1 noname 0.0217 20 C17 10.5977 -5.8001 0.1719 C.2 1 noname -0.0510 21 C18 2.3249 -3.2562 0.8429 C.3 1 noname 0.0661 22 C19 6.8877 -9.1710 0.9629 C.2 1 noname -0.0514 23 C20 9.3186 -9.2369 0.9569 C.2 1 noname 0.0918 24 C21 10.5966 -7.1700 0.4769 C.2 1 noname -0.0101 25 C22 1.0309 -2.5012 0.5160 C.3 1 noname 0.0223 26 N1 5.6297 -9.7139 1.0670 N.3 1 noname -0.1049 27 C23 8.0827 -9.8909 1.1100 C.2 1 noname 0.0683 28 O3 10.3626 -9.9129 1.1010 O.2 1 noname -0.2932 29 N2 -0.0030 -2.7231 1.5480 N.3 1 noname -0.2996 30 C24 5.3417 -11.0928 1.3390 C.3 1 noname 0.0286 31 C25 4.4617 -8.9039 0.8750 C.3 1 noname 0.0286 32 C26 -0.4480 -4.1230 1.7180 C.3 1 noname 0.0111 33 C27 -1.1280 -1.7701 1.4620 C.3 1 noname -0.0004 34 C28 4.5116 -11.6727 0.1831 C.3 1 noname 0.0599 35 C29 3.6427 -9.4748 -0.2918 C.3 1 noname 0.0599 36 C30 -0.7810 -4.8939 0.4251 C.3 1 noname 0.0107 37 C31 -1.9320 -1.8340 0.1531 C.3 1 noname -0.0275 38 O4 3.3666 -10.8517 -0.0447 O.3 1 noname -0.3786 39 N3 -1.4341 -4.1038 -0.6387 N.3 1 noname -0.3049 40 C32 -2.5110 -3.2249 -0.1437 C.3 1 noname -0.0008 41 C33 -1.9311 -5.0127 -1.6876 C.3 1 noname -0.0133 42 H1 4.2089 -8.1541 -3.7919 H 1 noname 0.0637 43 H2 7.4078 -3.5522 1.4468 H 1 noname 0.0630 44 H3 2.0500 -4.2822 -1.7929 H 1 noname 0.0629 45 H4 1.9340 -7.5601 -4.4128 H 1 noname 0.0623 46 H5 9.4077 -4.1131 -0.1980 H 1 noname 0.0630 47 H6 5.3148 -2.3822 1.2849 H 1 noname 0.0650 48 H7 0.8679 -5.6251 -3.4128 H 1 noname 0.0622 49 H8 11.4816 -5.3050 0.0569 H 1 noname 0.0623 50 H9 2.1179 -4.3261 0.8939 H 1 noname 0.0585 51 H10 2.7079 -2.9141 1.8059 H 1 noname 0.0585 52 H11 11.4865 -7.6600 0.5820 H 1 noname 0.0631 53 H12 1.2669 -1.4372 0.4720 H 1 noname 0.0454 54 H13 0.6729 -2.8141 -0.4629 H 1 noname 0.0454 55 H14 8.0796 -10.8848 1.3240 H 1 noname 0.0702 56 H15 6.2256 -11.7127 1.4661 H 1 noname 0.0459 57 H16 4.7536 -11.1537 2.2550 H 1 noname 0.0459 58 H17 3.8547 -8.9348 1.7801 H 1 noname 0.0459 59 H18 4.6887 -7.8598 0.6551 H 1 noname 0.0459 60 H19 0.3368 -4.6709 2.2400 H 1 noname 0.0443 61 H20 -1.3290 -4.1399 2.3630 H 1 noname 0.0443 62 H21 -1.8070 -1.9440 2.2970 H 1 noname 0.0431 63 H22 -0.7310 -0.7601 1.5650 H 1 noname 0.0431 64 H23 5.1205 -11.7086 -0.7207 H 1 noname 0.0580 65 H24 4.1876 -12.6826 0.4361 H 1 noname 0.0580 66 H25 4.2106 -9.3768 -1.2177 H 1 noname 0.0580 67 H26 2.7057 -8.9248 -0.3857 H 1 noname 0.0580 68 H27 -1.4181 -5.7358 0.7001 H 1 noname 0.0443 69 H28 0.1488 -5.2918 0.0192 H 1 noname 0.0443 70 H29 -2.7590 -1.1280 0.2341 H 1 noname 0.0292 71 H30 -1.2991 -1.5230 -0.6777 H 1 noname 0.0292 72 H31 -2.9900 -3.6409 0.7442 H 1 noname 0.0430 73 H32 -3.2720 -3.0969 -0.9157 H 1 noname 0.0430 74 H33 -2.2941 -4.4307 -2.5356 H 1 noname 0.0394 75 H34 -1.1242 -5.6607 -2.0306 H 1 noname 0.0394 76 H35 -2.7451 -5.6277 -1.2996 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 42 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 43 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 44 1 22 12 17 1 23 12 45 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 46 1 28 15 47 1 29 16 21 1 30 17 48 1 31 18 22 1 32 19 23 1 33 19 24 2 34 20 24 1 35 20 49 1 36 21 25 1 37 21 50 1 38 21 51 1 39 22 26 1 40 22 27 2 41 23 28 2 42 23 27 1 43 24 52 1 44 25 29 1 45 25 53 1 46 25 54 1 47 26 30 1 48 26 31 1 49 27 55 1 50 29 32 1 51 29 33 1 52 30 34 1 53 30 56 1 54 30 57 1 55 31 35 1 56 31 58 1 57 31 59 1 58 32 36 1 59 32 60 1 60 32 61 1 61 33 37 1 62 33 62 1 63 33 63 1 64 34 38 1 65 34 64 1 66 34 65 1 67 35 38 1 68 35 66 1 69 35 67 1 70 36 39 1 71 36 68 1 72 36 69 1 73 37 40 1 74 37 70 1 75 37 71 1 76 39 41 1 77 39 40 1 78 40 72 1 79 40 73 1 80 41 74 1 81 41 75 1 82 41 76 1 @SUBSTRUCTURE 1 noname 1