@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448965 75 77 1 SMALL USER_CHARGES @ATOM 1 Cl1 38.4046 0.1863 -1.3051 Cl 1 noname -0.0843 2 C1 39.1925 -1.2425 -0.8591 C.2 1 noname -0.0112 3 C2 38.4425 -2.3895 -0.5430 C.2 1 noname -0.0213 4 C3 40.5965 -1.2885 -0.7950 C.2 1 noname -0.0269 5 C4 39.0744 -3.5945 -0.1669 C.2 1 noname -0.0422 6 C5 41.2415 -2.4754 -0.4150 C.2 1 noname -0.0497 7 C6 40.4844 -3.6174 -0.1029 C.2 1 noname -0.0517 8 C7 38.3254 -4.8364 0.1780 C.3 1 noname 0.0052 9 C8 36.8383 -4.9174 -0.2858 C.3 1 noname 0.0493 10 C9 38.3763 -5.1274 1.6901 C.3 1 noname -0.0302 11 N1 35.9412 -4.0833 0.4801 N.3 1 noname -0.0591 12 C10 36.4022 -6.3434 -0.3558 C.2 1 noname -0.0428 13 C11 37.4662 -4.1943 2.5311 C.3 1 noname 0.0513 14 C12 36.2621 -3.7372 1.7802 C.2 1 noname 0.0488 15 C13 34.6731 -3.6042 -0.0597 C.3 1 noname 0.0364 16 C14 36.7801 -7.1243 -1.4688 C.2 1 noname -0.0415 17 C15 35.6611 -6.9613 0.6742 C.2 1 noname -0.0415 18 C16 36.9702 -4.9623 3.7942 C.3 1 noname 0.0471 19 C17 38.2582 -2.9433 2.9912 C.3 1 noname -0.0507 20 O1 35.4861 -2.9821 2.4113 O.2 1 noname -0.2922 21 C18 34.4620 -3.4692 -1.6007 C.3 1 noname -0.0297 22 C19 33.5050 -4.3912 0.5883 C.3 1 noname 0.0740 23 C20 36.4071 -8.4762 -1.5657 C.2 1 noname -0.0245 24 C21 35.2850 -8.3123 0.5843 C.2 1 noname -0.0245 25 C22 37.9781 -5.5113 4.6673 C.2 1 noname 0.1353 26 C23 35.4010 -2.4521 -2.2727 C.3 1 noname -0.0612 27 C24 34.4040 -4.7741 -2.4187 C.3 1 noname -0.0612 28 S1 31.8409 -3.7511 0.2873 S 1 noname 0.0482 29 C25 35.6550 -9.0732 -0.5387 C.2 1 noname -0.0122 30 O2 39.1751 -5.4242 4.4463 O.2 1 noname -0.2556 31 O3 37.5991 -6.1543 5.7533 O.3 1 noname -0.2186 32 O4 31.0409 -4.5521 1.4054 O.2 1 noname -0.1902 33 O5 31.4329 -3.9841 -1.2315 O.2 1 noname -0.1902 34 C26 31.5639 -2.0110 0.7124 C.3 1 noname 0.0709 35 Cl2 35.2019 -10.6991 -0.6506 Cl 1 noname -0.0846 36 C27 30.0438 -1.7800 0.7984 C.3 1 noname -0.0437 37 C28 32.1988 -1.6970 2.0764 C.3 1 noname -0.0437 38 C29 32.1288 -1.0659 -0.3645 C.3 1 noname -0.0437 39 H1 37.4274 -2.3394 -0.5639 H 1 noname 0.0641 40 H2 41.1545 -0.4634 -1.0200 H 1 noname 0.0638 41 H3 42.2595 -2.5093 -0.3639 H 1 noname 0.0623 42 H4 40.9664 -4.4744 0.1721 H 1 noname 0.0625 43 H5 38.8633 -5.6484 -0.3198 H 1 noname 0.0372 44 H6 36.8442 -4.5393 -1.3018 H 1 noname 0.0529 45 H7 39.4063 -5.0613 2.0422 H 1 noname 0.0284 46 H8 38.0572 -6.1593 1.8392 H 1 noname 0.0284 47 H9 34.5680 -2.5782 0.2892 H 1 noname 0.0488 48 H10 37.3300 -6.7052 -2.2197 H 1 noname 0.0626 49 H11 35.3860 -6.4273 1.4973 H 1 noname 0.0626 50 H12 36.3371 -5.7912 3.4782 H 1 noname 0.0383 51 H13 36.3591 -4.2892 4.4003 H 1 noname 0.0383 52 H14 37.6821 -2.3902 3.7343 H 1 noname 0.0241 53 H15 38.4622 -2.2792 2.1533 H 1 noname 0.0241 54 H16 39.2092 -3.2342 3.4363 H 1 noname 0.0241 55 H17 33.4800 -3.0201 -1.7147 H 1 noname 0.0313 56 H18 33.6400 -4.4051 1.6693 H 1 noname 0.0480 57 H19 33.5199 -5.4212 0.2413 H 1 noname 0.0480 58 H20 36.6880 -9.0162 -2.3847 H 1 noname 0.0638 59 H21 34.7430 -8.7323 1.3414 H 1 noname 0.0638 60 H22 34.9740 -2.1530 -3.2307 H 1 noname 0.0234 61 H23 35.5010 -1.5670 -1.6446 H 1 noname 0.0234 62 H24 36.3830 -2.8811 -2.4587 H 1 noname 0.0234 63 H25 35.3980 -5.0901 -2.7236 H 1 noname 0.0234 64 H26 33.9269 -5.5691 -1.8496 H 1 noname 0.0234 65 H27 33.8169 -4.5961 -3.3196 H 1 noname 0.0234 66 H28 38.3450 -6.4972 6.2864 H 1 noname 0.2213 67 H29 29.8357 -0.7359 1.0355 H 1 noname 0.0249 68 H30 29.5818 -2.0320 -0.1564 H 1 noname 0.0249 69 H31 29.6178 -2.4139 1.5765 H 1 noname 0.0249 70 H32 31.9688 -0.6719 2.3685 H 1 noname 0.0249 71 H33 31.8068 -2.3809 2.8295 H 1 noname 0.0249 72 H34 33.2798 -1.8159 2.0185 H 1 noname 0.0249 73 H35 31.8328 -0.0389 -0.1465 H 1 noname 0.0249 74 H36 33.2148 -1.1139 -0.3865 H 1 noname 0.0249 75 H37 31.7388 -1.3489 -1.3415 H 1 noname 0.0249 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 39 1 6 4 6 2 7 4 40 1 8 5 7 2 9 5 8 1 10 6 7 1 11 6 41 1 12 7 42 1 13 8 9 1 14 8 10 1 15 8 43 1 16 9 11 1 17 9 12 1 18 9 44 1 19 10 13 1 20 10 45 1 21 10 46 1 22 11 14 1 23 11 15 1 24 12 16 2 25 12 17 1 26 13 18 1 27 13 19 1 28 13 14 1 29 14 20 2 30 15 21 1 31 15 22 1 32 15 47 1 33 16 23 1 34 16 48 1 35 17 24 2 36 17 49 1 37 18 25 1 38 18 50 1 39 18 51 1 40 19 52 1 41 19 53 1 42 19 54 1 43 21 26 1 44 21 27 1 45 21 55 1 46 22 28 1 47 22 56 1 48 22 57 1 49 23 29 2 50 23 58 1 51 24 29 1 52 24 59 1 53 25 30 2 54 25 31 1 55 26 60 1 56 26 61 1 57 26 62 1 58 27 63 1 59 27 64 1 60 27 65 1 61 28 32 2 62 28 33 2 63 28 34 1 64 29 35 1 65 31 66 1 66 34 36 1 67 34 37 1 68 34 38 1 69 36 67 1 70 36 68 1 71 36 69 1 72 37 70 1 73 37 71 1 74 37 72 1 75 38 73 1 76 38 74 1 77 38 75 1 @SUBSTRUCTURE 1 noname 1