@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439949 68 73 1 SMALL USER_CHARGES @ATOM 1 S1 9.5014 -6.5368 1.1619 S.3 1 noname -0.1999 2 C1 7.8044 -6.3827 0.8390 C.2 1 noname 0.0381 3 C2 9.6663 -4.8548 0.7950 C.2 1 noname 0.0197 4 C3 6.8914 -7.4586 0.9230 C.2 1 noname 0.0010 5 C4 7.3934 -5.0947 0.4510 C.2 1 noname 0.0190 6 C5 8.4783 -4.2108 0.4261 C.2 1 noname 0.0012 7 C6 10.8863 -4.1618 0.8450 C.2 1 noname -0.0230 8 C7 7.3093 -8.7615 1.3030 C.2 1 noname 0.0090 9 C8 5.5374 -7.1986 0.6141 C.2 1 noname -0.0248 10 C9 6.0354 -4.8497 0.1361 C.2 1 noname 0.0055 11 C10 8.5103 -2.8398 0.0881 C.2 1 noname -0.0374 12 C11 10.9132 -2.7948 0.5161 C.2 1 noname -0.0524 13 C12 6.9673 -9.9004 0.5321 C.2 1 noname 0.0537 14 C13 8.0712 -8.9484 2.4790 C.2 1 noname -0.0200 15 C14 5.1164 -5.9156 0.2302 C.2 1 noname -0.0215 16 N1 5.6054 -3.6117 -0.2088 N.3 1 noname -0.1347 17 C15 9.7282 -2.1368 0.1362 C.2 1 noname -0.0550 18 O1 6.2362 -9.7544 -0.6237 O.3 1 noname -0.1934 19 C16 7.3862 -11.1943 0.9262 C.2 1 noname 0.0217 20 C17 8.4882 -10.2294 2.8731 C.2 1 noname -0.0510 21 C18 4.9223 -3.3036 -1.3377 C.2 1 noname 0.1298 22 C19 5.8542 -10.8063 -1.4246 C.2 1 noname -0.0514 23 C20 7.0171 -12.2902 0.1112 C.2 1 noname 0.0918 24 C21 8.1491 -11.3493 2.1002 C.2 1 noname -0.0099 25 O2 4.5913 -4.1695 -2.1796 O.2 1 noname -0.2757 26 C22 4.5933 -1.8996 -1.6066 C.3 1 noname 0.0340 27 N2 5.1022 -10.5112 -2.5364 N.3 1 noname -0.1049 28 C23 6.2542 -12.0991 -1.0545 C.2 1 noname 0.0683 29 O3 7.3541 -13.4591 0.4063 O.2 1 noname -0.2932 30 C24 5.3182 -1.3956 -2.8635 C.3 1 noname 0.0036 31 C25 4.6262 -11.4682 -3.4934 C.3 1 noname 0.0286 32 C26 4.7292 -9.1582 -2.8334 C.3 1 noname 0.0286 33 N3 5.0021 0.0253 -3.0584 N.3 1 noname -0.3139 34 C27 5.1551 -11.0942 -4.8872 C.3 1 noname 0.0599 35 C28 5.2591 -8.7772 -4.2233 C.3 1 noname 0.0599 36 C29 5.6741 0.5353 -4.2603 C.3 1 noname 0.0185 37 O4 4.8171 -9.7392 -5.1792 O.3 1 noname -0.3786 38 C30 5.2581 1.9923 -4.4953 C.3 1 noname 0.0557 39 O5 3.8521 2.0664 -4.6942 O.3 1 noname -0.3949 40 H1 11.7432 -4.6438 1.1171 H 1 noname 0.0637 41 H2 4.8434 -7.9465 0.6712 H 1 noname 0.0630 42 H3 7.6673 -2.3428 -0.1947 H 1 noname 0.0629 43 H4 11.7931 -2.2798 0.5491 H 1 noname 0.0623 44 H5 8.3202 -8.1494 3.0651 H 1 noname 0.0630 45 H6 4.1294 -5.7575 0.0192 H 1 noname 0.0639 46 H7 5.8633 -2.8767 0.3682 H 1 noname 0.1371 47 H8 9.7531 -1.1468 -0.1056 H 1 noname 0.0622 48 H9 9.0371 -10.3453 3.7251 H 1 noname 0.0623 49 H10 8.4580 -12.2762 2.3992 H 1 noname 0.0631 50 H11 4.8912 -1.2826 -0.7576 H 1 noname 0.0374 51 H12 3.5163 -1.8086 -1.7476 H 1 noname 0.0374 52 H13 6.0021 -12.9121 -1.6115 H 1 noname 0.0702 53 H14 4.9891 -1.9685 -3.7324 H 1 noname 0.0432 54 H15 6.3971 -1.5135 -2.7374 H 1 noname 0.0432 55 H16 3.5361 -11.4321 -3.5133 H 1 noname 0.0459 56 H17 4.9241 -12.4921 -3.2823 H 1 noname 0.0459 57 H18 5.1111 -8.4342 -2.1124 H 1 noname 0.0459 58 H19 3.6412 -9.0852 -2.8413 H 1 noname 0.0459 59 H20 3.9981 0.0904 -3.2384 H 1 noname 0.1223 60 H21 4.7071 -11.7481 -5.6352 H 1 noname 0.0580 61 H22 6.2390 -11.2131 -4.9092 H 1 noname 0.0580 62 H23 4.8851 -7.7922 -4.5002 H 1 noname 0.0580 63 H24 6.3500 -8.7541 -4.2032 H 1 noname 0.0580 64 H25 6.7560 0.4894 -4.1273 H 1 noname 0.0451 65 H26 5.3900 -0.0595 -5.1302 H 1 noname 0.0451 66 H27 5.5350 2.5953 -3.6303 H 1 noname 0.0576 67 H28 5.7680 2.3753 -5.3792 H 1 noname 0.0576 68 H29 3.5141 2.9734 -4.8531 H 1 noname 0.2100 @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 40 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 41 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 42 1 22 12 17 1 23 12 43 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 44 1 28 15 45 1 29 16 21 1 30 16 46 1 31 17 47 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 48 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 49 1 44 26 30 1 45 26 50 1 46 26 51 1 47 27 31 1 48 27 32 1 49 28 52 1 50 30 33 1 51 30 53 1 52 30 54 1 53 31 34 1 54 31 55 1 55 31 56 1 56 32 35 1 57 32 57 1 58 32 58 1 59 33 36 1 60 33 59 1 61 34 37 1 62 34 60 1 63 34 61 1 64 35 37 1 65 35 62 1 66 35 63 1 67 36 38 1 68 36 64 1 69 36 65 1 70 38 39 1 71 38 66 1 72 38 67 1 73 39 68 1 @SUBSTRUCTURE 1 noname 1