@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439881 80 86 1 SMALL USER_CHARGES @ATOM 1 S1 7.6602 -5.8542 1.0790 S.3 1 noname -0.1999 2 C1 5.9551 -5.7702 0.7650 C.2 1 noname 0.0381 3 C2 7.7592 -4.1781 0.6640 C.2 1 noname 0.0197 4 C3 5.0840 -6.8761 0.8841 C.2 1 noname 0.0010 5 C4 5.4940 -4.5091 0.3461 C.2 1 noname 0.0190 6 C5 6.5461 -3.5860 0.2890 C.2 1 noname 0.0012 7 C6 8.9542 -3.4410 0.6811 C.2 1 noname -0.0230 8 C7 5.5520 -8.1521 1.2991 C.2 1 noname 0.0090 9 C8 3.7199 -6.6761 0.5731 C.2 1 noname -0.0248 10 C9 4.1269 -4.3240 0.0311 C.2 1 noname 0.0055 11 C10 6.5250 -2.2249 -0.0848 C.2 1 noname -0.0374 12 C11 8.9301 -2.0839 0.3131 C.2 1 noname -0.0524 13 C12 5.2549 -9.3241 0.5602 C.2 1 noname 0.0537 14 C13 6.3220 -8.2760 2.4772 C.2 1 noname -0.0200 15 C14 3.2488 -5.4200 0.1561 C.2 1 noname -0.0215 16 N1 3.6499 -3.1130 -0.3478 N.3 1 noname -0.1347 17 C15 7.7180 -1.4788 -0.0708 C.2 1 noname -0.0550 18 O1 4.5138 -9.2401 -0.5957 O.3 1 noname -0.1934 19 C16 5.7249 -10.5891 0.9882 C.2 1 noname 0.0217 20 C17 6.7909 -9.5290 2.9063 C.2 1 noname -0.0510 21 C18 2.9748 -2.8619 -1.4957 C.2 1 noname 0.1298 22 C19 4.1678 -10.3280 -1.3637 C.2 1 noname -0.0514 23 C20 5.3948 -11.7220 0.2062 C.2 1 noname 0.0918 24 C21 6.4949 -10.6820 2.1653 C.2 1 noname -0.0099 25 O2 2.6938 -3.7629 -2.3187 O.2 1 noname -0.2757 26 C22 2.5978 -1.4788 -1.8087 C.3 1 noname 0.0343 27 N2 3.3997 -10.0959 -2.4796 N.3 1 noname -0.1049 28 C23 4.6187 -11.5930 -0.9586 C.2 1 noname 0.0683 29 O3 5.7798 -12.8680 0.5323 O.2 1 noname -0.2932 30 C24 3.3447 -0.9737 -3.0566 C.3 1 noname 0.0066 31 C25 2.9596 -11.0979 -3.4066 C.3 1 noname 0.0286 32 C26 2.9716 -8.7678 -2.8136 C.3 1 noname 0.0286 33 N3 2.8746 0.3652 -3.4726 N.3 1 noname -0.3002 34 C27 3.4716 -10.7439 -4.8116 C.3 1 noname 0.0599 35 C28 3.4836 -8.4077 -4.2166 C.3 1 noname 0.0599 36 C29 3.4256 0.6773 -4.8066 C.3 1 noname 0.0111 37 C30 3.3036 1.4103 -2.5185 C.3 1 noname 0.0111 38 O4 3.0775 -9.4128 -5.1425 O.3 1 noname -0.3786 39 C31 2.9495 2.0584 -5.2786 C.3 1 noname 0.0112 40 C32 2.8266 2.7904 -2.9925 C.3 1 noname 0.0112 41 N4 3.3835 3.0985 -4.3245 N.3 1 noname -0.2984 42 C33 2.9304 4.4416 -4.7465 C.3 1 noname 0.0216 43 C34 3.6964 4.9396 -5.9804 C.3 1 noname 0.0559 44 O5 3.3653 6.2988 -6.2254 O.3 1 noname -0.3949 45 H1 9.8301 -3.8860 0.9561 H 1 noname 0.0637 46 H2 3.0558 -7.4480 0.6512 H 1 noname 0.0630 47 H3 5.6619 -1.7659 -0.3708 H 1 noname 0.0629 48 H4 9.7921 -1.5379 0.3212 H 1 noname 0.0623 49 H5 6.5409 -7.4529 3.0413 H 1 noname 0.0630 50 H6 2.2578 -5.3059 -0.0567 H 1 noname 0.0639 51 H7 3.8698 -2.3549 0.2132 H 1 noname 0.1371 52 H8 7.7059 -0.4948 -0.3408 H 1 noname 0.0622 53 H9 7.3449 -9.5999 3.7604 H 1 noname 0.0623 54 H10 6.8408 -11.5870 2.4874 H 1 noname 0.0631 55 H11 2.8397 -0.8417 -0.9576 H 1 noname 0.0374 56 H12 1.5227 -1.4358 -1.9876 H 1 noname 0.0374 57 H13 4.3937 -12.4310 -1.4906 H 1 noname 0.0702 58 H14 3.1597 -1.6757 -3.8726 H 1 noname 0.0435 59 H15 4.4187 -0.9477 -2.8576 H 1 noname 0.0435 60 H16 1.8685 -11.1049 -3.4255 H 1 noname 0.0459 61 H17 3.2966 -12.1039 -3.1675 H 1 noname 0.0459 62 H18 1.8806 -8.7388 -2.8195 H 1 noname 0.0459 63 H19 3.3256 -8.0087 -2.1145 H 1 noname 0.0459 64 H20 3.0505 -11.4378 -5.5396 H 1 noname 0.0580 65 H21 4.5596 -10.8188 -4.8326 H 1 noname 0.0580 66 H22 4.5726 -8.3407 -4.2005 H 1 noname 0.0580 67 H23 3.0706 -7.4447 -4.5195 H 1 noname 0.0580 68 H24 3.0855 -0.0696 -5.5256 H 1 noname 0.0443 69 H25 4.5176 0.6664 -4.7755 H 1 noname 0.0443 70 H26 4.3916 1.4174 -2.4275 H 1 noname 0.0443 71 H27 2.8666 1.2244 -1.5385 H 1 noname 0.0443 72 H28 3.3825 2.2464 -6.2605 H 1 noname 0.0443 73 H29 1.8615 2.0524 -5.3655 H 1 noname 0.0443 74 H30 3.1645 3.5385 -2.2734 H 1 noname 0.0443 75 H31 1.7355 2.8005 -3.0284 H 1 noname 0.0443 76 H32 1.8604 4.4316 -4.9634 H 1 noname 0.0454 77 H33 3.1144 5.1496 -3.9373 H 1 noname 0.0454 78 H34 4.7694 4.8577 -5.8014 H 1 noname 0.0576 79 H35 3.4273 4.3477 -6.8544 H 1 noname 0.0576 80 H36 3.8213 6.6928 -6.9983 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 45 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 46 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 47 1 22 12 17 1 23 12 48 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 49 1 28 15 50 1 29 16 21 1 30 16 51 1 31 17 52 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 53 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 54 1 44 26 30 1 45 26 55 1 46 26 56 1 47 27 31 1 48 27 32 1 49 28 57 1 50 30 33 1 51 30 58 1 52 30 59 1 53 31 34 1 54 31 60 1 55 31 61 1 56 32 35 1 57 32 62 1 58 32 63 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 64 1 63 34 65 1 64 35 38 1 65 35 66 1 66 35 67 1 67 36 39 1 68 36 68 1 69 36 69 1 70 37 40 1 71 37 70 1 72 37 71 1 73 39 41 1 74 39 72 1 75 39 73 1 76 40 41 1 77 40 74 1 78 40 75 1 79 41 42 1 80 42 43 1 81 42 76 1 82 42 77 1 83 43 44 1 84 43 78 1 85 43 79 1 86 44 80 1 @SUBSTRUCTURE 1 noname 1