@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439882 87 93 1 SMALL USER_CHARGES @ATOM 1 S1 6.4913 -6.6720 0.9898 S.3 1 noname -0.1999 2 C1 4.7743 -6.5350 0.7769 C.2 1 noname 0.0381 3 C2 6.6233 -5.0241 0.4839 C.2 1 noname 0.0197 4 C3 3.8763 -7.6009 1.0029 C.2 1 noname 0.0010 5 C4 4.3253 -5.2650 0.3710 C.2 1 noname 0.0190 6 C5 5.4063 -4.3950 0.1880 C.2 1 noname 0.0012 7 C6 7.8441 -4.3410 0.3680 C.2 1 noname -0.0230 8 C7 4.3302 -8.8948 1.3650 C.2 1 noname 0.0090 9 C8 2.4963 -7.3469 0.8450 C.2 1 noname -0.0248 10 C9 2.9403 -5.0210 0.2110 C.2 1 noname 0.0055 11 C10 5.4092 -3.0490 -0.2338 C.2 1 noname -0.0374 12 C11 7.8441 -3.0011 -0.0569 C.2 1 noname -0.0524 13 C12 5.2972 -9.5818 0.5910 C.2 1 noname 0.0537 14 C13 3.7982 -9.5348 2.5070 C.2 1 noname -0.0200 15 C14 2.0383 -6.0789 0.4511 C.2 1 noname -0.0215 16 N1 2.4602 -3.8189 -0.2008 N.3 1 noname -0.1347 17 C15 6.6291 -2.3580 -0.3578 C.2 1 noname -0.0550 18 O1 5.8031 -9.0038 -0.5498 O.3 1 noname -0.1934 19 C16 5.7361 -10.8747 0.9641 C.2 1 noname 0.0217 20 C17 4.2311 -10.8177 2.8810 C.2 1 noname -0.0510 21 C18 1.5302 -3.0839 0.4611 C.2 1 noname 0.1298 22 C19 6.7720 -9.5837 -1.3347 C.2 1 noname -0.0514 23 C20 6.7080 -11.5066 0.1521 C.2 1 noname 0.0918 24 C21 5.1981 -11.4856 2.1151 C.2 1 noname -0.0099 25 O2 1.0562 -3.4498 1.5611 O.2 1 noname -0.2757 26 C22 1.0432 -1.8279 -0.1217 C.3 1 noname 0.0343 27 N2 7.2329 -8.8577 -2.4076 N.3 1 noname -0.1049 28 C23 7.2279 -10.8636 -0.9857 C.2 1 noname 0.0683 29 O3 7.1390 -12.6495 0.4282 O.2 1 noname -0.2932 30 C24 2.1631 -0.8049 -0.3896 C.3 1 noname 0.0066 31 C25 8.2488 -9.2876 -3.3246 C.3 1 noname 0.0286 32 C26 6.7209 -7.5467 -2.6816 C.3 1 noname 0.0286 33 N3 3.0690 -0.5988 0.7603 N.3 1 noname -0.3002 34 C27 9.4087 -8.2796 -3.3015 C.3 1 noname 0.0599 35 C28 7.8788 -6.5376 -2.6435 C.3 1 noname 0.0599 36 C29 2.3610 -0.0378 1.9283 C.3 1 noname 0.0111 37 C30 4.1489 0.3261 0.3673 C.3 1 noname 0.0111 38 O4 8.9067 -6.9646 -3.5355 O.3 1 noname -0.3786 39 C31 3.3399 0.1581 3.0963 C.3 1 noname 0.0112 40 C32 5.1389 0.4872 1.5283 C.3 1 noname 0.0112 41 N4 4.4458 1.0551 2.7004 N.3 1 noname -0.2984 42 C33 5.4137 1.2372 3.8034 C.3 1 noname 0.0219 43 C34 4.8337 2.0832 4.9455 C.3 1 noname 0.0595 44 O5 4.3277 3.3082 4.4225 O.3 1 noname -0.3776 45 C35 3.7356 4.2082 5.3535 C.3 1 noname 0.0699 46 C36 3.2496 5.4542 4.6066 C.3 1 noname 0.0666 47 O6 2.6555 6.3622 5.5236 O.3 1 noname -0.3938 48 H1 8.7221 -4.8130 0.5870 H 1 noname 0.0637 49 H2 1.8143 -8.0908 0.9991 H 1 noname 0.0630 50 H3 4.5421 -2.5639 -0.4537 H 1 noname 0.0629 51 H4 8.7250 -2.4950 -0.1468 H 1 noname 0.0623 52 H5 3.0962 -9.0668 3.0810 H 1 noname 0.0630 53 H6 1.0353 -5.9288 0.3341 H 1 noname 0.0639 54 H7 2.8272 -3.4449 -1.0167 H 1 noname 0.1371 55 H8 6.6340 -1.3859 -0.6647 H 1 noname 0.0622 56 H9 3.8420 -11.2646 3.7111 H 1 noname 0.0623 57 H10 5.5040 -12.4175 2.3972 H 1 noname 0.0631 58 H11 0.3061 -1.3809 0.5462 H 1 noname 0.0374 59 H12 0.5481 -2.0528 -1.0666 H 1 noname 0.0374 60 H13 7.9338 -11.3435 -1.5376 H 1 noname 0.0702 61 H14 1.7041 0.1451 -0.6706 H 1 noname 0.0435 62 H15 2.7490 -1.1618 -1.2385 H 1 noname 0.0435 63 H16 7.8278 -9.3096 -4.3305 H 1 noname 0.0459 64 H17 8.6528 -10.2736 -3.1095 H 1 noname 0.0459 65 H18 5.9588 -7.2207 -1.9726 H 1 noname 0.0459 66 H19 6.2798 -7.5396 -3.6795 H 1 noname 0.0459 67 H20 10.1307 -8.5345 -4.0774 H 1 noname 0.0580 68 H21 9.9026 -8.3135 -2.3295 H 1 noname 0.0580 69 H22 7.5188 -5.5536 -2.9445 H 1 noname 0.0580 70 H23 8.2767 -6.4806 -1.6305 H 1 noname 0.0580 71 H24 1.5799 -0.7238 2.2574 H 1 noname 0.0443 72 H25 1.9080 0.9211 1.6724 H 1 noname 0.0443 73 H26 3.7369 1.3031 0.1084 H 1 noname 0.0443 74 H27 4.6819 -0.0707 -0.4965 H 1 noname 0.0443 75 H28 2.7879 0.5921 3.9284 H 1 noname 0.0443 76 H29 3.7329 -0.8137 3.3983 H 1 noname 0.0443 77 H30 5.9388 1.1582 1.2124 H 1 noname 0.0443 78 H31 5.5678 -0.4857 1.7764 H 1 noname 0.0443 79 H32 5.7287 0.2683 4.1945 H 1 noname 0.0454 80 H33 6.2937 1.7602 3.4245 H 1 noname 0.0454 81 H34 4.0367 1.5353 5.4475 H 1 noname 0.0579 82 H35 5.6246 2.2942 5.6665 H 1 noname 0.0579 83 H36 2.8876 3.7283 5.8436 H 1 noname 0.0590 84 H37 4.4716 4.5013 6.1036 H 1 noname 0.0590 85 H38 4.0945 5.9362 4.1147 H 1 noname 0.0587 86 H39 2.5125 5.1633 3.8567 H 1 noname 0.0587 87 H40 2.3215 7.1882 5.1147 H 1 noname 0.2101 @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 48 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 49 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 50 1 22 12 17 1 23 12 51 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 52 1 28 15 53 1 29 16 21 1 30 16 54 1 31 17 55 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 56 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 57 1 44 26 30 1 45 26 58 1 46 26 59 1 47 27 31 1 48 27 32 1 49 28 60 1 50 30 33 1 51 30 61 1 52 30 62 1 53 31 34 1 54 31 63 1 55 31 64 1 56 32 35 1 57 32 65 1 58 32 66 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 67 1 63 34 68 1 64 35 38 1 65 35 69 1 66 35 70 1 67 36 39 1 68 36 71 1 69 36 72 1 70 37 40 1 71 37 73 1 72 37 74 1 73 39 41 1 74 39 75 1 75 39 76 1 76 40 41 1 77 40 77 1 78 40 78 1 79 41 42 1 80 42 43 1 81 42 79 1 82 42 80 1 83 43 44 1 84 43 81 1 85 43 82 1 86 44 45 1 87 45 46 1 88 45 83 1 89 45 84 1 90 46 47 1 91 46 85 1 92 46 86 1 93 47 87 1 @SUBSTRUCTURE 1 noname 1