@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3468 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.1214 2.2384 1.2531 Cl 1 noname -0.0774 2 C1 4.3083 2.3905 -0.4297 C.2 1 noname 0.0115 3 C2 3.3123 1.9975 -1.3657 C.2 1 noname 0.0254 4 C3 5.5283 2.9275 -0.8837 C.2 1 noname -0.0217 5 C4 3.5733 2.1486 -2.7555 C.2 1 noname 0.0115 6 C5 2.0793 1.4526 -0.9186 C.2 1 noname 0.0286 7 C6 5.7732 3.0745 -2.2556 C.2 1 noname -0.0405 8 Cl2 2.4642 1.7106 -3.9675 Cl 1 noname -0.0774 9 C7 4.8012 2.6856 -3.1865 C.2 1 noname -0.0217 10 C8 1.8642 0.0547 -0.8416 C.2 1 noname 0.0663 11 C9 1.0342 2.3226 -0.5375 C.2 1 noname 0.0052 12 N1 0.6592 -0.4022 -0.4075 N.2 1 noname -0.1814 13 N2 2.8571 -0.8041 -1.1965 N.3 1 noname -0.1065 14 C10 -0.1927 1.8047 -0.0915 C.2 1 noname 0.0050 15 C11 -0.3608 0.4057 -0.0365 C.2 1 noname 0.0613 16 C12 2.8021 -2.1561 -1.1705 C.2 1 noname 0.0402 17 C13 -1.2808 2.5957 0.3104 C.2 1 noname 0.0304 18 N3 -1.5288 -0.1251 0.3865 N.2 1 noname -0.1929 19 O1 1.7990 -2.8080 -0.8064 O.2 1 noname -0.2749 20 N4 3.8810 -2.8480 -1.5544 N.3 1 noname -0.0677 21 N5 -2.4268 2.0048 0.7305 N.2 1 noname -0.2262 22 C14 -2.5638 0.6579 0.7745 C.2 1 noname 0.0981 23 N6 -3.7279 0.1249 1.1976 N.3 1 noname -0.0681 24 C15 -3.9669 -1.2739 1.2607 C.3 1 noname 0.0041 25 C16 -3.1599 -1.9408 2.3907 C.3 1 noname -0.0273 26 C17 -3.3200 -3.4707 2.3617 C.3 1 noname -0.0005 27 N7 -2.9891 -4.0547 1.0438 N.3 1 noname -0.3006 28 C18 -3.3411 -5.4886 1.0429 C.3 1 noname 0.0111 29 C19 -1.5552 -3.8986 0.7188 C.3 1 noname 0.0111 30 C20 -3.0402 -6.1085 -0.3290 C.3 1 noname 0.0108 31 C21 -1.2492 -4.5286 -0.6480 C.3 1 noname 0.0108 32 N8 -1.6072 -5.9585 -0.6399 N.3 1 noname -0.3037 33 C22 -1.3123 -6.5544 -1.9538 C.3 1 noname -0.0132 34 H1 6.2512 3.2135 -0.2206 H 1 noname 0.0638 35 H2 6.6601 3.4636 -2.5766 H 1 noname 0.0623 36 H3 4.9991 2.7997 -4.1824 H 1 noname 0.0638 37 H4 1.1691 3.3346 -0.5845 H 1 noname 0.0638 38 H5 3.6891 -0.4091 -1.4965 H 1 noname 0.1400 39 H6 -1.2178 3.6147 0.2915 H 1 noname 0.0848 40 H7 3.8559 -3.8170 -1.5423 H 1 noname 0.1285 41 H8 4.6829 -2.3860 -1.8423 H 1 noname 0.1285 42 H9 -4.4459 0.7300 1.4397 H 1 noname 0.1312 43 H10 -3.7170 -1.7289 0.3007 H 1 noname 0.0433 44 H11 -5.0269 -1.4358 1.4537 H 1 noname 0.0433 45 H12 -3.5200 -1.5678 3.3497 H 1 noname 0.0293 46 H13 -2.1040 -1.6908 2.3028 H 1 noname 0.0293 47 H14 -2.6840 -3.9077 3.1328 H 1 noname 0.0431 48 H15 -4.3600 -3.6987 2.6008 H 1 noname 0.0431 49 H16 -2.7702 -6.0175 1.8089 H 1 noname 0.0443 50 H17 -4.4061 -5.6045 1.2499 H 1 noname 0.0443 51 H18 -1.2942 -2.8426 0.6629 H 1 noname 0.0443 52 H19 -0.9392 -4.3765 1.4818 H 1 noname 0.0443 53 H20 -3.3002 -7.1665 -0.2999 H 1 noname 0.0443 54 H21 -3.6482 -5.6125 -1.0879 H 1 noname 0.0443 55 H22 -0.1843 -4.4205 -0.8530 H 1 noname 0.0443 56 H23 -1.8142 -3.9996 -1.4190 H 1 noname 0.0443 57 H24 -0.2494 -6.4504 -2.1738 H 1 noname 0.0394 58 H25 -1.5643 -7.6154 -1.9418 H 1 noname 0.0394 59 H26 -1.8894 -6.0584 -2.7368 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 34 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 35 1 14 9 36 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 37 1 19 12 15 1 20 13 16 1 21 13 38 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 39 1 29 18 22 1 30 20 40 1 31 20 41 1 32 21 22 2 33 22 23 1 34 23 24 1 35 23 42 1 36 24 25 1 37 24 43 1 38 24 44 1 39 25 26 1 40 25 45 1 41 25 46 1 42 26 27 1 43 26 47 1 44 26 48 1 45 27 28 1 46 27 29 1 47 28 30 1 48 28 49 1 49 28 50 1 50 29 31 1 51 29 51 1 52 29 52 1 53 30 32 1 54 30 53 1 55 30 54 1 56 31 32 1 57 31 55 1 58 31 56 1 59 32 33 1 60 33 57 1 61 33 58 1 62 33 59 1 @SUBSTRUCTURE 1 noname 1