@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4183 46 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.4067 1.3276 0.6194 Cl 1 noname -0.0766 2 C1 5.0326 1.8877 2.1815 C.2 1 noname 0.0158 3 C2 3.7505 1.7377 2.7786 C.2 1 noname 0.0269 4 C3 6.0696 2.5247 2.8906 C.2 1 noname -0.0208 5 C4 2.7004 1.0877 2.0766 C.2 1 noname 0.0579 6 C5 3.5385 2.2388 4.0927 C.2 1 noname 0.0158 7 C6 5.8485 3.0148 4.1847 C.2 1 noname -0.0362 8 C7 2.4904 -0.3122 2.1757 C.2 1 noname 0.1043 9 C8 1.8423 1.8378 1.2616 C.2 1 noname 0.0092 10 Cl2 2.0523 2.1158 4.9098 Cl 1 noname -0.0766 11 C9 4.5894 2.8728 4.7828 C.2 1 noname -0.0208 12 O1 3.2544 -0.9862 2.9058 O.2 1 noname -0.2741 13 N1 1.4643 -0.9282 1.4807 N.3 1 noname -0.1268 14 C10 0.7972 1.2138 0.5526 C.2 1 noname -0.0128 15 C11 0.6132 -0.1881 0.6667 C.2 1 noname 0.0067 16 C12 1.2852 -2.3512 1.6068 C.3 1 noname -0.0003 17 C13 -0.0658 1.9619 -0.2683 C.2 1 noname 0.0119 18 C14 -0.4408 -0.7831 -0.0632 C.2 1 noname 0.0000 19 N2 -1.0589 1.3369 -0.9433 N.2 1 noname -0.2571 20 C15 -1.2768 -0.0011 -0.8782 C.2 1 noname 0.0334 21 N3 -2.2780 -0.6210 -1.5542 N.3 1 noname -0.0010 22 C16 -3.1901 -0.0390 -2.3762 C.2 1 noname -0.0416 23 C17 -2.8681 0.9760 -3.3022 C.2 1 noname -0.0467 24 C18 -4.5112 -0.5229 -2.3291 C.2 1 noname -0.0467 25 C19 -3.8572 1.5131 -4.1442 C.2 1 noname -0.0311 26 C20 -5.4993 0.0140 -3.1711 C.2 1 noname -0.0311 27 C21 -5.1833 1.0371 -4.0831 C.2 1 noname -0.0232 28 O2 -6.1994 1.5062 -4.8661 O.3 1 noname -0.2812 29 C22 -6.0134 2.5563 -5.8191 C.3 1 noname 0.0423 30 H1 6.9946 2.6378 2.4716 H 1 noname 0.0638 31 H2 6.6055 3.4739 4.6928 H 1 noname 0.0623 32 H3 1.9773 2.8489 1.1797 H 1 noname 0.0638 33 H4 4.4484 3.2349 5.7279 H 1 noname 0.0638 34 H5 1.3912 -2.8221 0.6278 H 1 noname 0.0403 35 H6 0.2901 -2.5631 2.0008 H 1 noname 0.0403 36 H7 2.0112 -2.8152 2.2758 H 1 noname 0.0403 37 H8 0.0460 2.9730 -0.3642 H 1 noname 0.0846 38 H9 -0.6048 -1.7881 -0.0081 H 1 noname 0.0673 39 H10 -2.3820 -1.5730 -1.3991 H 1 noname 0.1357 40 H11 -1.9111 1.3231 -3.3731 H 1 noname 0.0640 41 H12 -4.7592 -1.2679 -1.6771 H 1 noname 0.0640 42 H13 -3.6042 2.2482 -4.8041 H 1 noname 0.0650 43 H14 -6.4534 -0.3428 -3.1201 H 1 noname 0.0650 44 H15 -6.9645 2.7533 -6.3140 H 1 noname 0.0535 45 H16 -5.6814 3.4674 -5.3170 H 1 noname 0.0535 46 H17 -5.2794 2.2613 -6.5700 H 1 noname 0.0535 @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 30 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 31 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 32 1 18 11 33 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 34 1 25 16 35 1 26 16 36 1 27 17 19 2 28 17 37 1 29 18 20 2 30 18 38 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 39 1 35 22 23 2 36 22 24 1 37 23 25 1 38 23 40 1 39 24 26 2 40 24 41 1 41 25 27 2 42 25 42 1 43 26 27 1 44 26 43 1 45 27 28 1 46 28 29 1 47 29 44 1 48 29 45 1 49 29 46 1 @SUBSTRUCTURE 1 noname 1