@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443993 69 72 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.5344 -2.1389 3.2988 Cl 1 noname -0.0642 2 C1 1.1963 -3.6998 3.3108 C.2 1 noname 0.0349 3 C2 0.3833 -4.8547 3.2929 C.2 1 noname 0.0270 4 C3 2.5972 -3.8367 3.3399 C.2 1 noname -0.0097 5 F1 -0.9206 -4.7827 3.2639 F 1 noname -0.1617 6 C4 0.9802 -6.1296 3.3089 C.2 1 noname -0.0008 7 C5 3.1951 -5.1097 3.3499 C.2 1 noname -0.0240 8 C6 2.3781 -6.2566 3.3400 C.2 1 noname -0.0392 9 N1 4.5471 -5.1856 3.4050 N.3 1 noname 0.0049 10 C7 5.3350 -5.8435 2.5121 C.2 1 noname 0.0442 11 N2 4.7830 -6.5144 1.4682 N.2 1 noname -0.2405 12 C8 6.7409 -5.8125 2.6421 C.2 1 noname -0.0127 13 C9 5.5239 -7.1574 0.5382 C.2 1 noname 0.0481 14 C10 7.4948 -6.4824 1.6482 C.2 1 noname 0.0543 15 C11 7.4168 -5.1524 3.6902 C.2 1 noname 0.0174 16 N3 6.8718 -7.1313 0.6363 N.2 1 noname -0.2501 17 C12 8.8977 -6.4723 1.6993 C.2 1 noname 0.0349 18 C13 8.8267 -5.1374 3.7372 C.2 1 noname 0.0245 19 C14 9.5676 -5.7953 2.7363 C.2 1 noname 0.0519 20 N4 9.5046 -4.5154 4.7342 N.3 1 noname -0.1259 21 O1 10.9285 -5.7333 2.8003 O.3 1 noname -0.2606 22 C15 9.3706 -3.2154 5.0843 C.2 1 noname 0.0396 23 C16 11.7094 -5.4942 1.6245 C.3 1 noname 0.0898 24 O2 10.0885 -2.7914 6.0153 O.2 1 noname -0.2744 25 N5 8.5146 -2.3814 4.4554 N.3 1 noname -0.0583 26 C17 13.1933 -5.3822 1.9765 C.3 1 noname 0.0736 27 C18 11.4104 -4.1382 0.9685 C.3 1 noname -0.0003 28 C19 8.3605 -1.0193 4.8164 C.3 1 noname 0.0052 29 O3 13.7173 -4.5902 0.9206 O.3 1 noname -0.3785 30 C20 12.7863 -3.5632 0.6066 C.3 1 noname 0.0494 31 C21 7.2775 -0.3603 3.9485 C.3 1 noname -0.0273 32 C22 5.9055 -1.0353 4.1325 C.3 1 noname -0.0006 33 N6 5.4575 -0.9692 5.5395 N.3 1 noname -0.3037 34 C23 5.0654 0.4077 5.9286 C.3 1 noname -0.0046 35 C24 4.3675 -1.9401 5.7755 C.3 1 noname -0.0046 36 C25 5.9163 0.8477 7.1236 C.3 1 noname -0.0524 37 C26 4.0924 -2.1231 7.2736 C.3 1 noname -0.0524 38 H1 3.1931 -3.0067 3.3459 H 1 noname 0.0656 39 H2 0.3982 -6.9675 3.2990 H 1 noname 0.0654 40 H3 2.8000 -7.1865 3.3550 H 1 noname 0.0640 41 H4 4.9880 -4.6796 4.1030 H 1 noname 0.1357 42 H5 5.0698 -7.6503 -0.2306 H 1 noname 0.1062 43 H6 6.8888 -4.6764 4.4232 H 1 noname 0.0648 44 H7 9.4316 -6.9563 0.9773 H 1 noname 0.0673 45 H8 10.1915 -5.0253 5.1913 H 1 noname 0.1385 46 H9 11.5864 -6.2962 0.8945 H 1 noname 0.0633 47 H10 7.9775 -2.7313 3.7295 H 1 noname 0.1323 48 H11 13.6683 -6.3621 2.0146 H 1 noname 0.0593 49 H12 13.3173 -4.8622 2.9275 H 1 noname 0.0593 50 H13 10.7964 -4.2732 0.0776 H 1 noname 0.0317 51 H14 10.9074 -3.4722 1.6706 H 1 noname 0.0317 52 H15 9.3044 -0.4923 4.6674 H 1 noname 0.0433 53 H16 8.0755 -0.9463 5.8674 H 1 noname 0.0433 54 H17 12.9913 -2.6832 1.2186 H 1 noname 0.0567 55 H18 12.8403 -3.3041 -0.4513 H 1 noname 0.0567 56 H19 7.5694 -0.4313 2.8996 H 1 noname 0.0293 57 H20 7.2085 0.6936 4.2156 H 1 noname 0.0293 58 H21 5.9994 -2.0762 3.8216 H 1 noname 0.0431 59 H22 5.1725 -0.5502 3.4856 H 1 noname 0.0431 60 H23 4.0124 0.4578 6.2086 H 1 noname 0.0427 61 H24 5.2254 1.1147 5.1146 H 1 noname 0.0427 62 H25 4.6554 -2.9130 5.3766 H 1 noname 0.0427 63 H26 3.4554 -1.6101 5.2766 H 1 noname 0.0427 64 H27 6.9673 0.8718 6.8366 H 1 noname 0.0243 65 H28 5.7833 0.1488 7.9496 H 1 noname 0.0243 66 H29 5.6093 1.8447 7.4396 H 1 noname 0.0243 67 H30 3.7103 -1.1990 7.7046 H 1 noname 0.0243 68 H31 5.0143 -2.4050 7.7826 H 1 noname 0.0243 69 H32 3.3514 -2.9110 7.4096 H 1 noname 0.0243 @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 6 8 2 9 6 39 1 10 7 9 1 11 7 8 1 12 8 40 1 13 9 10 1 14 9 41 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 42 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 43 1 26 17 19 1 27 17 44 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 45 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 46 1 39 25 28 1 40 25 47 1 41 26 29 1 42 26 48 1 43 26 49 1 44 27 30 1 45 27 50 1 46 27 51 1 47 28 31 1 48 28 52 1 49 28 53 1 50 29 30 1 51 30 54 1 52 30 55 1 53 31 32 1 54 31 56 1 55 31 57 1 56 32 33 1 57 32 58 1 58 32 59 1 59 33 34 1 60 33 35 1 61 34 36 1 62 34 60 1 63 34 61 1 64 35 37 1 65 35 62 1 66 35 63 1 67 36 64 1 68 36 65 1 69 36 66 1 70 37 67 1 71 37 68 1 72 37 69 1 @SUBSTRUCTURE 1 noname 1