@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4017 66 71 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.9717 3.7665 -1.1647 Cl 1 noname -0.0765 2 C1 -2.2367 2.4545 -0.1267 C.2 1 noname 0.0153 3 C2 -1.2398 1.6286 0.4702 C.2 1 noname 0.0223 4 C3 -3.5977 2.2006 0.1592 C.2 1 noname -0.0195 5 C4 0.1720 1.5577 0.4362 C.2 1 noname 0.0468 6 C5 -1.6509 0.6037 1.3362 C.2 1 noname -0.0532 7 C6 -3.9787 1.1596 1.0233 C.2 1 noname -0.0403 8 C7 0.5120 0.4887 1.2813 C.2 1 noname -0.0132 9 C8 1.1300 2.3307 -0.2746 C.2 1 noname 0.1039 10 N1 -0.5900 -0.0611 1.8123 N.3 1 noname -0.0003 11 C9 -3.0029 0.3528 1.6223 C.2 1 noname -0.0379 12 S1 2.0879 -0.1781 1.5633 S.3 1 noname -0.0502 13 O1 0.7719 3.1658 -1.1295 O.2 1 noname -0.2734 14 N2 2.4639 2.1958 -0.0295 N.3 1 noname -0.1374 15 C10 -0.6330 -1.1760 2.7003 C.3 1 noname -0.0532 16 S2 2.4378 -1.1800 -0.2135 S.3 1 noname -0.0502 17 C11 3.4918 2.8558 -0.6314 C.2 1 noname -0.0222 18 C12 3.8597 -0.5479 -0.9844 C.2 1 noname -0.0132 19 C13 3.5077 3.2089 -1.9993 C.2 1 noname -0.0361 20 C14 4.6277 3.1289 0.1545 C.2 1 noname -0.0361 21 N3 5.0327 -0.3939 -0.3494 N.3 1 noname -0.0003 22 C15 3.9877 -0.2279 -2.3433 C.2 1 noname 0.0468 23 C16 4.6307 3.8419 -2.5603 C.2 1 noname -0.0544 24 C17 5.7516 3.7599 -0.4044 C.2 1 noname -0.0544 25 C18 5.9396 0.0111 -1.2553 C.2 1 noname -0.0532 26 C19 5.2396 -0.6508 1.0365 C.3 1 noname -0.0532 27 C20 5.3386 0.1401 -2.5193 C.2 1 noname 0.0223 28 C21 2.9087 -0.2968 -3.2632 C.2 1 noname 0.1039 29 C22 5.7526 4.1179 -1.7623 C.2 1 noname -0.0620 30 C23 7.2985 0.3011 -1.0422 C.2 1 noname -0.0379 31 C24 6.1226 0.6222 -3.6062 C.2 1 noname 0.0153 32 O2 3.1066 -0.2517 -4.4962 O.2 1 noname -0.2734 33 N4 1.6236 -0.3847 -2.8182 N.3 1 noname -0.1374 34 C25 8.0735 0.7442 -2.1222 C.2 1 noname -0.0403 35 Cl2 5.5665 0.9582 -5.1701 Cl 1 noname -0.0765 36 C26 7.4895 0.9082 -3.3892 C.2 1 noname -0.0195 37 C27 0.4996 -0.4407 -3.5791 C.2 1 noname -0.0222 38 C28 0.3765 -1.2806 -4.7070 C.2 1 noname -0.0361 39 C29 -0.6013 0.3442 -3.1860 C.2 1 noname -0.0361 40 C30 -0.8224 -1.3156 -5.4399 C.2 1 noname -0.0544 41 C31 -1.8013 0.3103 -3.9169 C.2 1 noname -0.0544 42 C32 -1.9114 -0.5185 -5.0459 C.2 1 noname -0.0620 43 H1 -4.3337 2.7756 -0.2556 H 1 noname 0.0638 44 H2 -4.9668 0.9937 1.2173 H 1 noname 0.0623 45 H3 -3.2729 -0.4030 2.2533 H 1 noname 0.0642 46 H4 2.7148 1.6019 0.6894 H 1 noname 0.1374 47 H5 -1.2021 -1.9859 2.2424 H 1 noname 0.0436 48 H6 -1.1171 -0.8830 3.6324 H 1 noname 0.0436 49 H7 0.3678 -1.5429 2.9303 H 1 noname 0.0436 50 H8 2.7117 2.9900 -2.5983 H 1 noname 0.0639 51 H9 4.6427 2.8620 1.1405 H 1 noname 0.0639 52 H10 4.6346 4.0890 -3.5502 H 1 noname 0.0623 53 H11 6.5696 3.9539 0.1745 H 1 noname 0.0623 54 H12 4.8966 -1.6587 1.2796 H 1 noname 0.0436 55 H13 4.6776 0.0711 1.6286 H 1 noname 0.0436 56 H14 6.2895 -0.5728 1.3136 H 1 noname 0.0436 57 H15 6.5695 4.5730 -2.1702 H 1 noname 0.0622 58 H16 7.7205 0.2012 -0.1202 H 1 noname 0.0642 59 H17 1.4846 -0.3227 -1.8642 H 1 noname 0.1374 60 H18 9.0614 0.9612 -1.9851 H 1 noname 0.0623 61 H19 8.0764 1.2523 -4.1511 H 1 noname 0.0638 62 H20 1.1585 -1.8696 -4.9959 H 1 noname 0.0639 63 H21 -0.5314 0.9513 -2.3700 H 1 noname 0.0639 64 H22 -0.9035 -1.9215 -6.2569 H 1 noname 0.0623 65 H23 -2.5904 0.8873 -3.6269 H 1 noname 0.0623 66 H24 -2.7815 -0.5445 -5.5768 H 1 noname 0.0622 @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 43 1 8 5 8 2 9 5 9 1 10 6 10 1 11 6 11 2 12 7 11 1 13 7 44 1 14 8 12 1 15 8 10 1 16 9 13 2 17 9 14 1 18 10 15 1 19 11 45 1 20 12 16 1 21 14 17 1 22 14 46 1 23 15 47 1 24 15 48 1 25 15 49 1 26 16 18 1 27 17 19 2 28 17 20 1 29 18 21 1 30 18 22 2 31 19 23 1 32 19 50 1 33 20 24 2 34 20 51 1 35 21 25 1 36 21 26 1 37 22 27 1 38 22 28 1 39 23 29 2 40 23 52 1 41 24 29 1 42 24 53 1 43 25 30 1 44 25 27 2 45 26 54 1 46 26 55 1 47 26 56 1 48 27 31 1 49 28 32 2 50 28 33 1 51 29 57 1 52 30 34 2 53 30 58 1 54 31 35 1 55 31 36 2 56 33 37 1 57 33 59 1 58 34 36 1 59 34 60 1 60 36 61 1 61 37 38 2 62 37 39 1 63 38 40 1 64 38 62 1 65 39 41 2 66 39 63 1 67 40 42 2 68 40 64 1 69 41 42 1 70 41 65 1 71 42 66 1 @SUBSTRUCTURE 1 noname 1