@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446198 70 74 1 SMALL USER_CHARGES @ATOM 1 Cl1 22.6082 -23.6190 0.0904 Cl 1 noname -0.0649 2 C1 24.2312 -23.6640 0.5815 C.2 1 noname 0.0372 3 C2 25.2782 -23.9970 -0.3104 C.2 1 noname 0.0571 4 C3 24.5302 -23.3600 1.9226 C.2 1 noname -0.0143 5 F1 24.9991 -24.2889 -1.5554 F 1 noname -0.1561 6 C4 26.6242 -24.0269 0.1355 C.2 1 noname 0.0089 7 C5 25.8572 -23.3859 2.3726 C.2 1 noname -0.0540 8 C6 26.8921 -23.7159 1.4856 C.2 1 noname -0.0387 9 C7 27.7382 -24.3769 -0.7983 C.3 1 noname 0.0311 10 C8 28.4141 -25.7549 -0.6313 C.3 1 noname 0.1042 11 C9 28.9501 -23.4058 -0.8113 C.3 1 noname 0.0904 12 C10 28.7251 -26.1998 0.7537 C.2 1 noname 0.1367 13 C11 27.5700 -26.8858 -1.0242 C.2 1 noname 0.0470 14 C12 29.6621 -25.5518 -1.5102 C.3 1 noname 0.0276 15 N1 30.1441 -24.2228 -1.1032 N.3 1 noname -0.3014 16 C13 28.8101 -22.3407 -1.8162 C.2 1 noname 0.1395 17 O1 29.4970 -25.5908 1.5268 O.2 1 noname -0.2712 18 N2 28.1280 -27.3678 1.0677 N.3 1 noname -0.1283 19 S1 26.7280 -27.3078 -2.4742 S.3 1 noname -0.1875 20 C14 27.4380 -27.7768 0.0058 C.2 1 noname 0.0309 21 C15 30.7640 -26.6248 -1.3641 C.3 1 noname -0.0314 22 O2 28.7050 -21.1557 -1.4282 O.2 1 noname -0.2694 23 N3 28.7850 -22.7197 -3.1182 N.3 1 noname -0.1248 24 C16 26.1959 -28.7358 -1.6301 C.2 1 noname 0.0651 25 C17 26.6469 -28.8628 -0.3141 C.2 1 noname 0.0332 26 C18 31.8050 -26.6288 -2.5111 C.3 1 noname -0.0367 27 C19 28.6040 -21.9777 -4.2431 C.2 1 noname 0.0199 28 Cl2 25.2019 -29.8847 -2.3660 Cl 1 noname -0.0513 29 C20 32.4760 -25.2527 -2.6760 C.3 1 noname -0.0601 30 C21 32.8920 -27.6627 -2.1580 C.3 1 noname -0.0601 31 C22 31.1559 -27.0457 -3.8461 C.3 1 noname -0.0601 32 C23 28.6309 -22.6906 -5.4601 C.2 1 noname 0.0358 33 C24 28.3869 -20.5836 -4.2821 C.2 1 noname -0.0138 34 O3 28.8439 -24.0356 -5.4741 O.3 1 noname -0.2694 35 C25 28.4569 -22.0226 -6.6841 C.2 1 noname 0.0171 36 C26 28.2029 -19.9215 -5.5061 C.2 1 noname -0.0231 37 C27 27.7418 -24.9006 -5.1920 C.3 1 noname 0.0424 38 C28 28.2358 -20.6285 -6.7280 C.2 1 noname -0.0048 39 C29 28.0538 -19.9665 -7.9660 C.2 1 noname 0.0085 40 O4 28.0837 -20.5904 -9.0509 O.2 1 noname -0.2975 41 N4 27.8397 -18.6434 -8.0509 N.3 1 noname -0.0881 42 H1 23.7861 -23.1179 2.5796 H 1 noname 0.0639 43 H2 26.0711 -23.1629 3.3457 H 1 noname 0.0623 44 H3 27.8501 -23.7218 1.8337 H 1 noname 0.0626 45 H4 27.3361 -24.3888 -1.8143 H 1 noname 0.0389 46 H5 29.0971 -22.9507 0.1687 H 1 noname 0.0569 47 H6 29.3430 -25.5018 -2.5512 H 1 noname 0.0480 48 H7 30.6021 -24.3647 -0.1991 H 1 noname 0.1233 49 H8 28.2130 -27.8407 1.9098 H 1 noname 0.1371 50 H9 30.2940 -27.6087 -1.3321 H 1 noname 0.0288 51 H10 31.2820 -26.4657 -0.4171 H 1 noname 0.0288 52 H11 28.9110 -23.6697 -3.2671 H 1 noname 0.1372 53 H12 26.4318 -29.6367 0.3149 H 1 noname 0.0664 54 H13 32.8809 -24.9206 -1.7200 H 1 noname 0.0236 55 H14 31.7499 -24.5207 -3.0330 H 1 noname 0.0236 56 H15 33.2859 -25.3216 -3.4030 H 1 noname 0.0236 57 H16 32.4419 -28.6497 -2.0440 H 1 noname 0.0236 58 H17 33.3799 -27.3837 -1.2230 H 1 noname 0.0236 59 H18 33.6400 -27.7027 -2.9500 H 1 noname 0.0236 60 H19 30.4658 -26.2767 -4.1931 H 1 noname 0.0236 61 H20 30.6119 -27.9827 -3.7181 H 1 noname 0.0236 62 H21 31.9279 -27.1837 -4.6040 H 1 noname 0.0236 63 H22 28.3539 -20.0355 -3.4240 H 1 noname 0.0640 64 H23 28.4888 -22.5666 -7.5480 H 1 noname 0.0658 65 H24 28.0448 -18.9135 -5.4950 H 1 noname 0.0631 66 H25 28.0798 -25.9346 -5.2570 H 1 noname 0.0535 67 H26 27.3538 -24.7215 -4.1880 H 1 noname 0.0535 68 H27 26.9438 -24.7445 -5.9200 H 1 noname 0.0535 69 H28 27.7237 -18.2344 -8.9219 H 1 noname 0.1274 70 H29 27.8007 -18.1003 -7.2499 H 1 noname 0.1274 @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 42 1 8 6 8 2 9 6 9 1 10 7 8 1 11 7 43 1 12 8 44 1 13 9 10 1 14 9 11 1 15 9 45 1 16 10 12 1 17 10 13 1 18 10 14 1 19 11 15 1 20 11 16 1 21 11 46 1 22 12 17 2 23 12 18 1 24 13 19 1 25 13 20 2 26 14 21 1 27 14 15 1 28 14 47 1 29 15 48 1 30 16 22 2 31 16 23 1 32 18 20 1 33 18 49 1 34 19 24 1 35 20 25 1 36 21 26 1 37 21 50 1 38 21 51 1 39 23 27 1 40 23 52 1 41 24 28 1 42 24 25 2 43 25 53 1 44 26 29 1 45 26 30 1 46 26 31 1 47 27 32 2 48 27 33 1 49 29 54 1 50 29 55 1 51 29 56 1 52 30 57 1 53 30 58 1 54 30 59 1 55 31 60 1 56 31 61 1 57 31 62 1 58 32 34 1 59 32 35 1 60 33 36 2 61 33 63 1 62 34 37 1 63 35 38 2 64 35 64 1 65 36 38 1 66 36 65 1 67 37 66 1 68 37 67 1 69 37 68 1 70 38 39 1 71 39 40 2 72 39 41 1 73 41 69 1 74 41 70 1 @SUBSTRUCTURE 1 noname 1