@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439867 83 89 1 SMALL USER_CHARGES @ATOM 1 S1 6.3143 -5.9527 0.7202 S.3 1 noname -0.1999 2 C1 4.5902 -5.9717 0.5343 C.2 1 noname 0.0381 3 C2 6.2942 -4.3107 0.1763 C.2 1 noname 0.0197 4 C3 3.7791 -7.0826 0.8513 C.2 1 noname 0.0010 5 C4 4.0311 -4.7626 0.0853 C.2 1 noname 0.0190 6 C5 5.0242 -3.8016 -0.1256 C.2 1 noname 0.0012 7 C6 7.4452 -3.5176 0.0383 C.2 1 noname -0.0230 8 C7 4.3251 -8.2746 1.3874 C.2 1 noname 0.0090 9 C8 2.3830 -6.9616 0.6724 C.2 1 noname -0.0248 10 C9 2.6310 -4.6485 -0.0755 C.2 1 noname 0.0055 11 C10 4.8951 -2.4706 -0.5785 C.2 1 noname -0.0374 12 C11 7.3151 -2.1925 -0.4145 C.2 1 noname -0.0524 13 C12 3.8640 -8.7816 2.6255 C.2 1 noname 0.0537 14 C13 5.3320 -8.9826 0.6954 C.2 1 noname -0.0200 15 C14 1.8170 -5.7605 0.2154 C.2 1 noname -0.0215 16 N1 2.0269 -3.4845 -0.3955 N.3 1 noname -0.1347 17 C15 6.0440 -1.6715 -0.7225 C.2 1 noname -0.0550 18 O1 2.9179 -8.0825 3.3376 O.3 1 noname -0.1934 19 C16 4.3829 -9.9866 3.1535 C.2 1 noname 0.0217 20 C17 5.8540 -10.1776 1.2175 C.2 1 noname -0.0510 21 C18 1.3279 -3.2504 -1.5304 C.2 1 noname 0.1298 22 C19 2.4309 -8.4835 4.5587 C.2 1 noname -0.0514 23 C20 3.8749 -10.4355 4.3966 C.2 1 noname 0.0918 24 C21 5.3799 -10.6815 2.4395 C.2 1 noname -0.0099 25 O2 1.2779 -4.0744 -2.4714 O.2 1 noname -0.2757 26 C22 0.5598 -2.0033 -1.6134 C.3 1 noname 0.0343 27 N2 1.5208 -7.6575 5.1737 N.3 1 noname -0.1049 28 C23 2.9078 -9.6895 5.0957 C.2 1 noname 0.0683 29 O3 4.2799 -11.5035 4.9116 O.2 1 noname -0.2932 30 C24 -0.6522 -2.0343 -0.6594 C.3 1 noname 0.0065 31 C25 1.1467 -6.4034 4.5837 C.3 1 noname 0.0286 32 C26 0.8977 -7.9094 6.4408 C.3 1 noname 0.0286 33 N3 -0.2782 -2.4102 0.7246 N.3 1 noname -0.3014 34 C27 1.5357 -5.2713 5.5488 C.3 1 noname 0.0599 35 C28 1.2717 -6.7794 7.4129 C.3 1 noname 0.0599 36 C29 -1.4263 -2.9672 1.4697 C.3 1 noname 0.0110 37 C30 0.3696 -1.2831 1.4287 C.3 1 noname -0.0005 38 O4 0.9526 -5.5183 6.8279 O.3 1 noname -0.3786 39 C31 -0.9184 -3.8872 2.5928 C.3 1 noname 0.0111 40 C32 0.9226 -1.6711 2.8118 C.3 1 noname -0.0275 41 N4 -0.7534 -3.2261 3.9069 N.3 1 noname -0.2996 42 C33 -0.2004 -1.8560 3.8469 C.3 1 noname -0.0004 43 C34 -1.9995 -3.2381 4.7049 C.3 1 noname 0.0215 44 C35 -2.2426 -4.6150 5.3400 C.3 1 noname 0.0559 45 O5 -3.4106 -4.5620 6.1480 O.3 1 noname -0.3949 46 H1 8.3642 -3.8995 0.2624 H 1 noname 0.0637 47 H2 1.7650 -7.7435 0.8934 H 1 noname 0.0630 48 H3 3.9850 -2.0765 -0.8085 H 1 noname 0.0629 49 H4 8.1451 -1.6075 -0.5215 H 1 noname 0.0623 50 H5 5.6840 -8.6376 -0.1994 H 1 noname 0.0630 51 H6 0.8029 -5.6894 0.1205 H 1 noname 0.0639 52 H7 2.0469 -2.7764 0.2665 H 1 noname 0.1371 53 H8 5.9560 -0.7104 -1.0524 H 1 noname 0.0622 54 H9 6.5779 -10.6826 0.7055 H 1 noname 0.0623 55 H10 5.7668 -11.5525 2.8056 H 1 noname 0.0631 56 H11 0.1908 -1.8753 -2.6324 H 1 noname 0.0374 57 H12 1.2088 -1.1613 -1.3733 H 1 noname 0.0374 58 H13 2.5788 -10.0355 5.9948 H 1 noname 0.0702 59 H14 -1.3542 -2.7673 -1.0613 H 1 noname 0.0435 60 H15 -1.1422 -1.0592 -0.6633 H 1 noname 0.0435 61 H16 0.0667 -6.3843 4.4338 H 1 noname 0.0459 62 H17 1.6257 -6.2143 3.6228 H 1 noname 0.0459 63 H18 1.1797 -8.8574 6.8919 H 1 noname 0.0459 64 H19 -0.1853 -7.9104 6.3058 H 1 noname 0.0459 65 H20 1.1776 -4.3182 5.1629 H 1 noname 0.0580 66 H21 2.6216 -5.2313 5.6419 H 1 noname 0.0580 67 H22 0.7146 -6.8983 8.3429 H 1 noname 0.0580 68 H23 2.3396 -6.8233 7.6269 H 1 noname 0.0580 69 H24 -2.0634 -2.1751 1.8668 H 1 noname 0.0443 70 H25 -2.0264 -3.5862 0.8018 H 1 noname 0.0443 71 H26 1.2116 -0.9331 0.8337 H 1 noname 0.0431 72 H27 -0.3364 -0.4581 1.5378 H 1 noname 0.0431 73 H28 0.0445 -4.3041 2.2958 H 1 noname 0.0443 74 H29 -1.6104 -4.7231 2.6859 H 1 noname 0.0443 75 H30 1.5636 -0.8570 3.1518 H 1 noname 0.0292 76 H31 1.5256 -2.5771 2.7379 H 1 noname 0.0292 77 H32 -0.9964 -1.1379 3.6419 H 1 noname 0.0431 78 H33 0.2115 -1.6280 4.8309 H 1 noname 0.0431 79 H34 -1.9226 -2.5160 5.5200 H 1 noname 0.0454 80 H35 -2.8505 -2.9650 4.0790 H 1 noname 0.0454 81 H36 -2.3806 -5.3740 4.5720 H 1 noname 0.0576 82 H37 -1.3896 -4.8840 5.9631 H 1 noname 0.0576 83 H38 -3.6287 -5.4040 6.6001 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 46 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 47 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 48 1 22 12 17 1 23 12 49 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 50 1 28 15 51 1 29 16 21 1 30 16 52 1 31 17 53 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 54 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 55 1 44 26 30 1 45 26 56 1 46 26 57 1 47 27 31 1 48 27 32 1 49 28 58 1 50 30 33 1 51 30 59 1 52 30 60 1 53 31 34 1 54 31 61 1 55 31 62 1 56 32 35 1 57 32 63 1 58 32 64 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 65 1 63 34 66 1 64 35 38 1 65 35 67 1 66 35 68 1 67 36 39 1 68 36 69 1 69 36 70 1 70 37 40 1 71 37 71 1 72 37 72 1 73 39 41 1 74 39 73 1 75 39 74 1 76 40 42 1 77 40 75 1 78 40 76 1 79 41 43 1 80 41 42 1 81 42 77 1 82 42 78 1 83 43 44 1 84 43 79 1 85 43 80 1 86 44 45 1 87 44 81 1 88 44 82 1 89 45 83 1 @SUBSTRUCTURE 1 noname 1