@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443998 67 71 1 SMALL USER_CHARGES @ATOM 1 Cl1 21.8454 -4.1999 -1.4284 Cl 1 noname -0.0642 2 C1 20.9294 -5.5728 -1.8143 C.2 1 noname 0.0349 3 C2 21.4203 -6.8797 -1.6012 C.2 1 noname 0.0270 4 C3 19.6414 -5.3938 -2.3532 C.2 1 noname -0.0097 5 F1 22.6063 -7.0996 -1.1012 F 1 noname -0.1617 6 C4 20.6173 -7.9886 -1.9252 C.2 1 noname -0.0008 7 C5 18.8384 -6.5047 -2.6912 C.2 1 noname -0.0240 8 C6 19.3333 -7.8016 -2.4631 C.2 1 noname -0.0392 9 N1 17.5724 -6.3856 -3.1671 N.3 1 noname 0.0049 10 C7 17.1314 -5.5036 -4.1080 C.2 1 noname 0.0442 11 N2 17.9903 -4.6356 -4.7040 N.2 1 noname -0.2405 12 C8 15.7714 -5.4876 -4.4870 C.2 1 noname -0.0127 13 C9 17.5993 -3.7496 -5.6469 C.2 1 noname 0.0481 14 C10 15.3873 -4.5546 -5.4809 C.2 1 noname 0.0543 15 C11 14.7934 -6.3405 -3.9310 C.2 1 noname 0.0174 16 N3 16.3023 -3.7186 -6.0258 N.2 1 noname -0.2501 17 C12 14.0513 -4.4876 -5.9079 C.2 1 noname 0.0349 18 C13 13.4474 -6.2635 -4.3489 C.2 1 noname 0.0245 19 C14 13.0803 -5.3345 -5.3459 C.2 1 noname 0.0519 20 N4 12.5084 -7.0964 -3.8339 N.3 1 noname -0.1258 21 O1 11.8023 -5.2164 -5.8018 O.3 1 noname -0.2606 22 C15 12.2163 -7.2233 -2.5178 C.2 1 noname 0.0399 23 C16 10.7673 -4.7614 -4.9228 C.3 1 noname 0.0898 24 O2 11.3064 -8.0193 -2.1988 O.2 1 noname -0.2744 25 N5 12.8513 -6.5023 -1.5678 N.3 1 noname -0.0575 26 C17 9.4503 -4.5864 -5.6777 C.3 1 noname 0.0736 27 C18 11.0072 -3.3544 -4.3658 C.3 1 noname -0.0003 28 C19 12.5602 -6.6013 -0.1849 C.3 1 noname 0.0168 29 O3 8.7203 -3.6894 -4.8517 O.3 1 noname -0.3785 30 C20 9.6042 -2.7403 -4.2638 C.3 1 noname 0.0494 31 C21 13.4632 -5.6233 0.5840 C.3 1 noname 0.0113 32 N6 14.8890 -5.8072 0.2361 N.3 1 noname -0.3020 33 C22 15.6650 -4.6302 0.6771 C.3 1 noname -0.0017 34 C23 15.4320 -7.0331 0.8611 C.3 1 noname -0.0017 35 C24 17.1279 -4.7632 0.2292 C.3 1 noname -0.0403 36 C25 16.8929 -7.2531 0.4422 C.3 1 noname -0.0403 37 C26 17.7448 -6.0351 0.8252 C.3 1 noname -0.0509 38 H1 19.2734 -4.4508 -2.4902 H 1 noname 0.0656 39 H2 20.9643 -8.9355 -1.7671 H 1 noname 0.0654 40 H3 18.7603 -8.6145 -2.6871 H 1 noname 0.0640 41 H4 16.9224 -7.0176 -2.8241 H 1 noname 0.1357 42 H5 18.2752 -3.1106 -6.0658 H 1 noname 0.1062 43 H6 15.0533 -7.0214 -3.2159 H 1 noname 0.0648 44 H7 13.7793 -3.8135 -6.6238 H 1 noname 0.0673 45 H8 11.9623 -7.5964 -4.4598 H 1 noname 0.1385 46 H9 10.6022 -5.4573 -4.1008 H 1 noname 0.0633 47 H10 13.5482 -5.8863 -1.8438 H 1 noname 0.1324 48 H11 8.9273 -5.5343 -5.7937 H 1 noname 0.0593 49 H12 9.6322 -4.1294 -6.6517 H 1 noname 0.0593 50 H13 11.6121 -2.7713 -5.0617 H 1 noname 0.0317 51 H14 11.4941 -3.4003 -3.3908 H 1 noname 0.0317 52 H15 11.5172 -6.3363 -0.0058 H 1 noname 0.0446 53 H16 12.7312 -7.6202 0.1631 H 1 noname 0.0446 54 H17 9.3302 -2.5693 -3.2228 H 1 noname 0.0567 55 H18 9.5662 -1.8024 -4.8187 H 1 noname 0.0567 56 H19 13.1521 -4.6123 0.3151 H 1 noname 0.0443 57 H20 13.3131 -5.7552 1.6570 H 1 noname 0.0443 58 H21 15.2510 -3.7282 0.2252 H 1 noname 0.0430 59 H22 15.6239 -4.5352 1.7641 H 1 noname 0.0430 60 H23 14.8580 -7.9011 0.5392 H 1 noname 0.0430 61 H24 15.3760 -6.9571 1.9481 H 1 noname 0.0430 62 H25 17.6928 -3.8932 0.5652 H 1 noname 0.0279 63 H26 17.1638 -4.8132 -0.8596 H 1 noname 0.0279 64 H27 17.2838 -8.1390 0.9442 H 1 noname 0.0279 65 H28 16.9358 -7.4060 -0.6356 H 1 noname 0.0279 66 H29 17.7788 -5.9451 1.9122 H 1 noname 0.0267 67 H30 18.7587 -6.1640 0.4463 H 1 noname 0.0267 @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 34 1 58 33 35 1 59 33 58 1 60 33 59 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 37 1 68 36 64 1 69 36 65 1 70 37 66 1 71 37 67 1 @SUBSTRUCTURE 1 noname 1