@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439907 73 78 1 SMALL USER_CHARGES @ATOM 1 S1 6.9166 -5.7466 0.8067 S.3 1 noname -0.1999 2 C1 5.1966 -5.5236 0.8218 C.2 1 noname 0.0381 3 C2 7.0696 -4.0936 0.3248 C.2 1 noname 0.0197 4 C3 4.2765 -6.5515 1.1268 C.2 1 noname 0.0010 5 C4 4.7676 -4.2225 0.5048 C.2 1 noname 0.0190 6 C5 5.8596 -3.3945 0.2138 C.2 1 noname 0.0012 7 C6 8.2995 -3.4675 0.0609 C.2 1 noname -0.0230 8 C7 4.6995 -7.8814 1.3789 C.2 1 noname 0.0090 9 C8 2.9025 -6.2265 1.1439 C.2 1 noname -0.0248 10 C9 3.3875 -3.9115 0.5069 C.2 1 noname 0.0055 11 C10 5.8785 -2.0315 -0.1510 C.2 1 noname -0.0374 12 C11 8.3135 -2.1114 -0.3130 C.2 1 noname -0.0524 13 C12 5.5254 -8.5774 0.4610 C.2 1 noname 0.0537 14 C13 4.2724 -8.5534 2.5459 C.2 1 noname -0.0200 15 C14 2.4644 -4.9284 0.8309 C.2 1 noname -0.0215 16 N1 2.9495 -2.6844 0.1339 N.3 1 noname -0.1347 17 C15 7.1065 -1.3964 -0.4169 C.2 1 noname -0.0550 18 O1 5.9244 -7.9653 -0.7029 O.3 1 noname -0.1934 19 C16 5.9283 -9.9093 0.7150 C.2 1 noname 0.0217 20 C17 4.6693 -9.8753 2.8030 C.2 1 noname -0.0510 21 C18 2.0374 -1.9214 0.7830 C.2 1 noname 0.1298 22 C19 6.7543 -8.5513 -1.6298 C.2 1 noname -0.0514 23 C20 6.7523 -10.5482 -0.2418 C.2 1 noname 0.0918 24 C21 5.4973 -10.5512 1.8941 C.2 1 noname -0.0099 25 O2 1.4864 -2.2883 1.8460 O.2 1 noname -0.2757 26 C22 1.6974 -0.6093 0.2201 C.3 1 noname 0.0343 27 N2 7.1233 -7.7903 -2.7128 N.3 1 noname -0.1049 28 C23 7.1682 -9.8722 -1.4038 C.2 1 noname 0.0683 29 O3 7.1403 -11.7272 -0.0778 O.2 1 noname -0.2932 30 C24 1.0883 -0.7373 -1.1887 C.3 1 noname 0.0065 31 C25 6.6712 -6.4352 -2.8467 C.3 1 noname 0.0286 32 C26 7.9612 -8.2352 -3.7897 C.3 1 noname 0.0286 33 N3 2.0783 -1.2672 -2.1587 N.3 1 noname -0.3033 34 C27 5.9091 -6.2801 -4.1717 C.3 1 noname 0.0599 35 C28 7.2012 -8.0832 -5.1166 C.3 1 noname 0.0599 36 C29 1.4072 -2.0201 -3.2406 C.3 1 noname -0.0046 37 C30 2.9182 -0.1702 -2.6896 C.3 1 noname -0.0046 38 O4 6.7251 -6.7451 -5.2446 O.3 1 noname -0.3786 39 C31 1.0601 -3.4361 -2.7616 C.3 1 noname -0.0524 40 C32 4.1961 -0.7041 -3.3515 C.3 1 noname -0.0524 41 H1 9.1715 -3.9894 0.1419 H 1 noname 0.0637 42 H2 2.2045 -6.9414 1.3579 H 1 noname 0.0630 43 H3 5.0205 -1.4905 -0.2289 H 1 noname 0.0629 44 H4 9.1994 -1.6454 -0.5069 H 1 noname 0.0623 45 H5 3.6714 -8.0803 3.2229 H 1 noname 0.0630 46 H6 1.4634 -4.7304 0.8230 H 1 noname 0.0639 47 H7 3.3464 -2.3004 -0.6639 H 1 noname 0.1371 48 H8 7.1204 -0.4114 -0.6859 H 1 noname 0.0622 49 H9 4.3563 -10.3453 3.6530 H 1 noname 0.0623 50 H10 5.7802 -11.5121 2.0921 H 1 noname 0.0631 51 H11 2.5974 0.0046 0.1831 H 1 noname 0.0374 52 H12 0.9703 -0.1193 0.8681 H 1 noname 0.0374 53 H13 7.7722 -10.3582 -2.0617 H 1 noname 0.0702 54 H14 0.7353 0.2417 -1.5147 H 1 noname 0.0435 55 H15 0.2213 -1.3952 -1.1207 H 1 noname 0.0435 56 H16 7.5381 -5.7732 -2.8607 H 1 noname 0.0459 57 H17 6.0152 -6.1142 -2.0377 H 1 noname 0.0459 58 H18 8.2841 -9.2691 -3.7017 H 1 noname 0.0459 59 H19 8.8511 -7.6052 -3.8236 H 1 noname 0.0459 60 H20 5.6641 -5.2301 -4.3296 H 1 noname 0.0580 61 H21 4.9871 -6.8611 -4.1316 H 1 noname 0.0580 62 H22 7.8691 -8.3111 -5.9475 H 1 noname 0.0580 63 H23 6.3581 -8.7751 -5.1346 H 1 noname 0.0580 64 H24 0.5012 -1.5041 -3.5616 H 1 noname 0.0427 65 H25 2.0661 -2.1241 -4.1016 H 1 noname 0.0427 66 H26 2.3531 0.4237 -3.4105 H 1 noname 0.0427 67 H27 3.2271 0.4817 -1.8726 H 1 noname 0.0427 68 H28 0.6221 -3.9980 -3.5865 H 1 noname 0.0243 69 H29 1.9681 -3.9400 -2.4275 H 1 noname 0.0243 70 H30 0.3471 -3.3980 -1.9385 H 1 noname 0.0243 71 H31 4.8851 0.1238 -3.5215 H 1 noname 0.0243 72 H32 4.6711 -1.4371 -2.6985 H 1 noname 0.0243 73 H33 3.9651 -1.1701 -4.3085 H 1 noname 0.0243 @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 41 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 42 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 43 1 22 12 17 1 23 12 44 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 45 1 28 15 46 1 29 16 21 1 30 16 47 1 31 17 48 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 49 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 50 1 44 26 30 1 45 26 51 1 46 26 52 1 47 27 31 1 48 27 32 1 49 28 53 1 50 30 33 1 51 30 54 1 52 30 55 1 53 31 34 1 54 31 56 1 55 31 57 1 56 32 35 1 57 32 58 1 58 32 59 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 60 1 63 34 61 1 64 35 38 1 65 35 62 1 66 35 63 1 67 36 39 1 68 36 64 1 69 36 65 1 70 37 40 1 71 37 66 1 72 37 67 1 73 39 68 1 74 39 69 1 75 39 70 1 76 40 71 1 77 40 72 1 78 40 73 1 @SUBSTRUCTURE 1 noname 1