@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443494 46 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.5808 -3.5209 -0.6155 Cl 1 noname -0.0704 2 C1 6.9357 -4.6179 0.5065 C.2 1 noname 0.0061 3 C2 7.5927 -5.7839 1.0186 C.2 1 noname 0.0229 4 C3 5.6436 -4.2659 0.9705 C.2 1 noname 0.0078 5 N1 8.8487 -6.2449 0.6346 N.3 1 noname -0.1155 6 C4 6.8596 -6.5029 1.9966 C.2 1 noname 0.0259 7 N2 5.0046 -5.0108 1.9046 N.2 1 noname -0.2396 8 C5 9.6246 -5.7509 -0.4563 C.3 1 noname 0.0191 9 C6 9.5347 -7.3129 1.2917 C.3 1 noname 0.0048 10 N3 7.1226 -7.6199 2.6867 N.3 1 noname -0.0146 11 C7 5.5946 -6.1088 2.4147 C.2 1 noname 0.0762 12 C8 10.7696 -6.7468 -0.6672 C.3 1 noname 0.0283 13 C9 10.9546 -7.3329 0.7267 C.3 1 noname -0.0228 14 C10 6.0835 -7.8988 3.4938 C.2 1 noname -0.0131 15 N4 5.1265 -6.9658 3.3318 N.2 1 noname -0.1842 16 N5 11.9366 -6.1148 -1.1732 N.3 1 noname -0.0783 17 C11 6.0295 -9.0048 4.3588 C.2 1 noname 0.0313 18 C12 13.0676 -6.7888 -1.4702 C.2 1 noname 0.0369 19 C13 5.0234 -9.4088 5.2369 C.2 1 noname 0.0389 20 C14 7.0255 -9.9578 4.5119 C.2 1 noname -0.0499 21 O1 13.1375 -8.0267 -1.3101 O.2 1 noname -0.2977 22 C15 14.2325 -6.0727 -1.9881 C.3 1 noname 0.0095 23 N6 5.4304 -10.5327 5.8540 N.2 1 noname -0.3207 24 C16 3.7223 -8.7877 5.5099 C.3 1 noname 0.0458 25 N7 6.6094 -10.8508 5.4230 N.3 1 noname -0.0287 26 C17 7.3314 -11.9847 5.8690 C.3 1 noname -0.0372 27 H1 5.1686 -3.4348 0.6126 H 1 noname 0.0856 28 H2 10.0296 -4.7678 -0.2113 H 1 noname 0.0451 29 H3 9.0396 -5.7128 -1.3762 H 1 noname 0.0451 30 H4 9.0446 -8.2639 1.0767 H 1 noname 0.0435 31 H5 9.5946 -7.1468 2.3687 H 1 noname 0.0435 32 H6 7.9316 -8.1479 2.6197 H 1 noname 0.1544 33 H7 10.4356 -7.5328 -1.3492 H 1 noname 0.0483 34 H8 11.3576 -8.3458 0.6887 H 1 noname 0.0296 35 H9 11.6006 -6.6888 1.3257 H 1 noname 0.0296 36 H10 11.9166 -5.1567 -1.3232 H 1 noname 0.1313 37 H11 7.9194 -9.9808 4.0189 H 1 noname 0.0816 38 H12 14.4895 -6.4657 -2.9721 H 1 noname 0.0324 39 H13 15.0735 -6.2177 -1.3111 H 1 noname 0.0324 40 H14 14.0175 -5.0066 -2.0721 H 1 noname 0.0324 41 H15 3.5683 -7.8886 4.9170 H 1 noname 0.0296 42 H16 2.9313 -9.5017 5.2790 H 1 noname 0.0296 43 H17 3.6673 -8.5266 6.5670 H 1 noname 0.0296 44 H18 8.3034 -12.0517 5.3781 H 1 noname 0.0453 45 H19 7.4833 -11.9137 6.9471 H 1 noname 0.0453 46 H20 6.7593 -12.8857 5.6481 H 1 noname 0.0453 @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 27 1 8 5 8 1 9 5 9 1 10 6 10 1 11 6 11 2 12 7 11 1 13 8 12 1 14 8 28 1 15 8 29 1 16 9 13 1 17 9 30 1 18 9 31 1 19 10 14 1 20 10 32 1 21 11 15 1 22 12 16 1 23 12 13 1 24 12 33 1 25 13 34 1 26 13 35 1 27 14 17 1 28 14 15 2 29 16 18 1 30 16 36 1 31 17 19 1 32 17 20 2 33 18 21 2 34 18 22 1 35 19 23 2 36 19 24 1 37 20 25 1 38 20 37 1 39 22 38 1 40 22 39 1 41 22 40 1 42 23 25 1 43 24 41 1 44 24 42 1 45 24 43 1 46 25 26 1 47 26 44 1 48 26 45 1 49 26 46 1 @SUBSTRUCTURE 1 noname 1