@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3495 72 75 1 SMALL USER_CHARGES @ATOM 1 Cl1 15.8060 -6.6108 -3.9810 Cl 1 noname -0.0774 2 C1 16.9610 -6.2907 -2.7750 C.2 1 noname 0.0114 3 C2 16.7369 -6.5387 -1.3921 C.2 1 noname 0.0254 4 C3 18.1958 -5.7677 -3.2050 C.2 1 noname -0.0217 5 C4 17.7738 -6.2516 -0.4631 C.2 1 noname 0.0114 6 C5 15.5089 -7.1006 -0.9510 C.2 1 noname 0.0272 7 C6 19.2097 -5.4877 -2.2800 C.2 1 noname -0.0406 8 Cl2 17.6268 -6.5166 1.2098 Cl 1 noname -0.0774 9 C7 18.9997 -5.7266 -0.9150 C.2 1 noname -0.0217 10 C8 15.3499 -8.4985 -0.7900 C.2 1 noname 0.0655 11 C9 14.4129 -6.2566 -0.6720 C.2 1 noname 0.0048 12 N1 14.1499 -8.9834 -0.3770 N.2 1 noname -0.1829 13 N2 16.3988 -9.3204 -1.0510 N.3 1 noname -0.1087 14 C10 13.1920 -6.8025 -0.2400 C.2 1 noname 0.0041 15 C11 13.0799 -8.2014 -0.0980 C.2 1 noname 0.0610 16 C12 16.4207 -10.6713 -0.9839 C.2 1 noname 0.1356 17 C13 12.0570 -6.0345 0.0669 C.2 1 noname 0.0302 18 N3 11.9179 -8.7553 0.3160 N.2 1 noname -0.1929 19 O1 15.4277 -11.3542 -0.6469 O.2 1 noname -0.2746 20 C14 17.6747 -11.3652 -1.3059 C.3 1 noname 0.0264 21 N4 10.9219 -6.6454 0.4830 N.2 1 noname -0.2263 22 C15 10.8369 -7.9913 0.6110 C.2 1 noname 0.0981 23 C16 18.1166 -11.2622 -2.7888 C.3 1 noname -0.0300 24 N5 9.6819 -8.5362 1.0371 N.3 1 noname -0.0681 25 C17 18.4265 -9.8102 -3.2097 C.3 1 noname -0.0597 26 C18 19.4045 -12.0901 -2.9527 C.3 1 noname -0.0597 27 C19 17.0406 -11.8461 -3.7247 C.3 1 noname -0.0597 28 C20 9.5008 -9.9351 1.1782 C.3 1 noname 0.0041 29 C21 8.1128 -10.2240 1.7692 C.3 1 noname -0.0273 30 C22 7.8118 -11.7319 1.7702 C.3 1 noname -0.0005 31 N6 8.9047 -12.5328 2.3613 N.3 1 noname -0.3006 32 C23 8.6507 -13.9667 2.1213 C.3 1 noname 0.0111 33 C24 9.0337 -12.2948 3.8133 C.3 1 noname 0.0111 34 C25 9.8006 -14.8096 2.6883 C.3 1 noname 0.0108 35 C26 10.1826 -13.1407 4.3823 C.3 1 noname 0.0108 36 N7 9.9255 -14.5725 4.1383 N.3 1 noname -0.3037 37 C27 11.0254 -15.3835 4.6863 C.3 1 noname -0.0132 38 H1 18.3687 -5.5887 -4.1959 H 1 noname 0.0638 39 H2 20.1016 -5.1107 -2.5999 H 1 noname 0.0623 40 H3 19.7506 -5.5165 -0.2560 H 1 noname 0.0638 41 H4 14.5059 -5.2446 -0.7819 H 1 noname 0.0638 42 H5 17.2257 -8.8954 -1.3229 H 1 noname 0.1386 43 H6 12.0799 -5.0175 -0.0179 H 1 noname 0.0848 44 H7 18.4626 -10.9602 -0.6689 H 1 noname 0.0366 45 H8 17.5536 -12.4211 -1.0588 H 1 noname 0.0366 46 H9 8.9468 -7.9422 1.2532 H 1 noname 0.1312 47 H10 18.9204 -9.8051 -4.1816 H 1 noname 0.0236 48 H11 17.5056 -9.2342 -3.2937 H 1 noname 0.0236 49 H12 19.0815 -9.3391 -2.4767 H 1 noname 0.0236 50 H13 19.7414 -12.0560 -3.9886 H 1 noname 0.0236 51 H14 20.1894 -11.6860 -2.3117 H 1 noname 0.0236 52 H15 19.2184 -13.1280 -2.6747 H 1 noname 0.0236 53 H16 17.4005 -11.8380 -4.7545 H 1 noname 0.0236 54 H17 16.8146 -12.8730 -3.4346 H 1 noname 0.0236 55 H18 16.1276 -11.2521 -3.6676 H 1 noname 0.0236 56 H19 10.2627 -10.3410 1.8462 H 1 noname 0.0433 57 H20 9.5878 -10.4160 0.2022 H 1 noname 0.0433 58 H21 7.3538 -9.7210 1.1683 H 1 noname 0.0293 59 H22 8.0638 -9.8360 2.7872 H 1 noname 0.0293 60 H23 6.8808 -11.9108 2.3113 H 1 noname 0.0431 61 H24 7.6718 -12.0378 0.7323 H 1 noname 0.0431 62 H25 7.7147 -14.2686 2.5954 H 1 noname 0.0443 63 H26 8.5806 -14.1526 1.0484 H 1 noname 0.0443 64 H27 8.1056 -12.5567 4.3243 H 1 noname 0.0443 65 H28 9.2586 -11.2458 4.0023 H 1 noname 0.0443 66 H29 9.5865 -15.8635 2.5074 H 1 noname 0.0443 67 H30 10.7275 -14.5416 2.1784 H 1 noname 0.0443 68 H31 10.2545 -12.9586 5.4563 H 1 noname 0.0443 69 H32 11.1185 -12.8377 3.9083 H 1 noname 0.0443 70 H33 11.1063 -15.2154 5.7613 H 1 noname 0.0394 71 H34 10.8234 -16.4403 4.5124 H 1 noname 0.0394 72 H35 11.9713 -15.1164 4.2104 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 38 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 39 1 14 9 40 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 41 1 19 12 15 1 20 13 16 1 21 13 42 1 22 14 17 2 23 14 15 1 24 15 18 2 25 16 19 2 26 16 20 1 27 17 21 1 28 17 43 1 29 18 22 1 30 20 23 1 31 20 44 1 32 20 45 1 33 21 22 2 34 22 24 1 35 23 25 1 36 23 26 1 37 23 27 1 38 24 28 1 39 24 46 1 40 25 47 1 41 25 48 1 42 25 49 1 43 26 50 1 44 26 51 1 45 26 52 1 46 27 53 1 47 27 54 1 48 27 55 1 49 28 29 1 50 28 56 1 51 28 57 1 52 29 30 1 53 29 58 1 54 29 59 1 55 30 31 1 56 30 60 1 57 30 61 1 58 31 32 1 59 31 33 1 60 32 34 1 61 32 62 1 62 32 63 1 63 33 35 1 64 33 64 1 65 33 65 1 66 34 36 1 67 34 66 1 68 34 67 1 69 35 36 1 70 35 68 1 71 35 69 1 72 36 37 1 73 37 70 1 74 37 71 1 75 37 72 1 @SUBSTRUCTURE 1 noname 1