@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442680 40 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 16.2752 -0.0884 -5.0498 Cl 1 noname -0.0830 2 C1 15.6832 -1.2973 -4.0248 C.2 1 noname -0.0018 3 C2 14.6132 -1.0273 -3.1548 C.2 1 noname -0.0201 4 C3 16.2591 -2.5792 -4.0347 C.2 1 noname -0.0201 5 C4 14.1252 -2.0322 -2.3027 C.2 1 noname -0.0253 6 C5 15.7671 -3.5802 -3.1797 C.2 1 noname -0.0253 7 C6 14.6901 -3.3301 -2.2957 C.2 1 noname -0.0321 8 C7 14.2041 -4.3530 -1.4317 C.2 1 noname 0.0581 9 C8 13.0621 -4.3770 -0.6336 C.2 1 noname 0.0139 10 C9 14.7760 -5.6029 -1.1786 C.2 1 noname 0.0437 11 N1 12.0861 -3.4560 -0.4536 N.2 1 noname -0.2396 12 N2 13.0140 -5.5579 0.0133 N.3 1 noname -0.0885 13 N3 14.0280 -6.2958 -0.3016 N.2 1 noname -0.3036 14 C10 11.0481 -3.7109 0.3863 C.2 1 noname 0.0624 15 C11 12.0080 -5.8718 0.8653 C.2 1 noname -0.0462 16 N4 10.0721 -2.7979 0.5654 N.3 1 noname -0.1010 17 C12 10.9820 -4.9368 1.0763 C.2 1 noname -0.0224 18 C13 10.0570 -1.5439 -0.0985 C.3 1 noname 0.0142 19 C14 8.8081 -0.7489 0.3164 C.3 1 noname 0.0106 20 N5 7.5631 -1.5379 0.1885 N.3 1 noname -0.3080 21 C15 6.4381 -0.7689 0.7525 C.3 1 noname -0.0136 22 C16 7.2710 -1.8648 -1.2203 C.3 1 noname -0.0136 23 H1 14.1842 -0.1003 -3.1337 H 1 noname 0.0638 24 H2 17.0361 -2.7932 -4.6617 H 1 noname 0.0638 25 H3 13.3532 -1.7951 -1.6807 H 1 noname 0.0629 26 H4 16.2070 -4.5001 -3.2177 H 1 noname 0.0629 27 H5 15.6419 -5.9509 -1.5905 H 1 noname 0.0864 28 H6 11.9940 -6.7727 1.3443 H 1 noname 0.0815 29 H7 9.3371 -3.0099 1.1634 H 1 noname 0.1296 30 H8 10.2100 -5.1438 1.7103 H 1 noname 0.0670 31 H9 10.9450 -0.9709 0.1734 H 1 noname 0.0445 32 H10 10.0530 -1.6939 -1.1794 H 1 noname 0.0445 33 H11 8.9350 -0.4549 1.3594 H 1 noname 0.0443 34 H12 8.7450 0.1550 -0.2924 H 1 noname 0.0443 35 H13 5.5191 -1.3508 0.6775 H 1 noname 0.0394 36 H14 6.6281 -0.5548 1.8045 H 1 noname 0.0394 37 H15 6.3111 0.1710 0.2135 H 1 noname 0.0394 38 H16 6.3170 -2.3888 -1.2863 H 1 noname 0.0394 39 H17 7.2210 -0.9559 -1.8213 H 1 noname 0.0394 40 H18 8.0459 -2.5178 -1.6203 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 23 1 6 4 6 2 7 4 24 1 8 5 7 2 9 5 25 1 10 6 7 1 11 6 26 1 12 7 8 1 13 8 9 2 14 8 10 1 15 9 11 1 16 9 12 1 17 10 13 2 18 10 27 1 19 11 14 2 20 12 15 1 21 12 13 1 22 14 16 1 23 14 17 1 24 15 17 2 25 15 28 1 26 16 18 1 27 16 29 1 28 17 30 1 29 18 19 1 30 18 31 1 31 18 32 1 32 19 20 1 33 19 33 1 34 19 34 1 35 20 21 1 36 20 22 1 37 21 35 1 38 21 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 22 40 1 @SUBSTRUCTURE 1 noname 1