@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446096 53 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.4382 -0.0902 -2.8902 Cl 1 noname -0.0729 2 C1 2.9062 1.4708 -3.3692 C.2 1 noname 0.0198 3 C2 2.1371 2.6309 -3.1031 C.2 1 noname 0.0182 4 C3 4.1252 1.5919 -4.0662 C.2 1 noname -0.0127 5 Cl2 0.6580 2.6010 -2.2690 Cl 1 noname -0.0732 6 C4 2.6041 3.8860 -3.5431 C.2 1 noname -0.0176 7 C5 4.5942 2.8480 -4.5011 C.2 1 noname -0.0395 8 C6 3.8191 3.9931 -4.2360 C.2 1 noname -0.0432 9 C7 5.8732 2.9580 -5.2331 C.3 1 noname 0.0468 10 C8 7.0252 2.6181 -4.3840 C.2 1 noname 0.1312 11 O1 7.2792 3.3661 -3.4119 O.2 1 noname -0.2746 12 N1 7.7551 1.5161 -4.6970 N.3 1 noname -0.1349 13 C9 8.8441 0.9901 -4.0649 C.2 1 noname 0.0081 14 C10 9.4611 1.5142 -2.9048 C.2 1 noname -0.0116 15 C11 9.3791 -0.1807 -4.6379 C.2 1 noname -0.0116 16 C12 10.5801 0.8792 -2.3387 C.2 1 noname 0.0212 17 C13 10.4971 -0.8167 -4.0718 C.2 1 noname 0.0212 18 C14 11.1040 -0.2877 -2.9197 C.2 1 noname 0.0180 19 S1 12.4720 -1.0797 -2.2006 S 1 noname -0.0993 20 O2 13.0920 -2.1127 -3.2406 O.2 1 noname -0.1955 21 O3 13.3250 0.0003 -1.4035 O.2 1 noname -0.1955 22 N2 11.7609 -2.0326 -1.0086 N.3 1 noname 0.0796 23 C15 12.4589 -2.8296 -0.1725 C.2 1 noname -0.0051 24 C16 13.8629 -2.9376 -0.2264 C.2 1 noname 0.0085 25 C17 11.7478 -3.5756 0.7835 C.2 1 noname -0.0206 26 C18 14.5689 -3.7815 0.6615 C.2 1 noname -0.0012 27 C19 12.4298 -4.4196 1.6746 C.2 1 noname -0.0406 28 C20 15.9499 -3.8765 0.5966 C.2 1 noname 0.0881 29 C21 13.8288 -4.5205 1.6126 C.2 1 noname -0.0185 30 O4 16.5649 -4.5995 1.3707 O.2 1 noname -0.2583 31 O5 16.6289 -3.1754 -0.3153 O.3 1 noname -0.2077 32 C22 18.0499 -3.2854 -0.3942 C.3 1 noname 0.0539 33 C23 18.5608 -2.3793 -1.5172 C.3 1 noname -0.0409 34 H1 4.6861 0.7599 -4.2641 H 1 noname 0.0641 35 H2 2.0630 4.7341 -3.3620 H 1 noname 0.0638 36 H3 4.1410 4.9112 -4.5460 H 1 noname 0.0626 37 H4 5.8401 2.2910 -6.0960 H 1 noname 0.0411 38 H5 6.0181 3.9751 -5.6030 H 1 noname 0.0411 39 H6 7.4511 1.0311 -5.4799 H 1 noname 0.1371 40 H7 9.1080 2.3572 -2.4577 H 1 noname 0.0639 41 H8 8.9530 -0.5807 -5.4749 H 1 noname 0.0639 42 H9 11.0120 1.2673 -1.4997 H 1 noname 0.0639 43 H10 10.8680 -1.6667 -4.4988 H 1 noname 0.0639 44 H11 10.7959 -2.0016 -0.9205 H 1 noname 0.1506 45 H12 14.3798 -2.3955 -0.9204 H 1 noname 0.0648 46 H13 10.7307 -3.5076 0.8346 H 1 noname 0.0639 47 H14 11.9088 -4.9585 2.3667 H 1 noname 0.0623 48 H15 14.3088 -5.1395 2.2687 H 1 noname 0.0631 49 H16 18.5008 -2.9763 0.5508 H 1 noname 0.0570 50 H17 18.3308 -4.3184 -0.6092 H 1 noname 0.0570 51 H18 19.6458 -2.4582 -1.5852 H 1 noname 0.0254 52 H19 18.1158 -2.6852 -2.4642 H 1 noname 0.0254 53 H20 18.2847 -1.3452 -1.3062 H 1 noname 0.0254 @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 34 1 8 6 8 2 9 6 35 1 10 7 9 1 11 7 8 1 12 8 36 1 13 9 10 1 14 9 37 1 15 9 38 1 16 10 11 2 17 10 12 1 18 12 13 1 19 12 39 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 40 1 24 15 17 2 25 15 41 1 26 16 18 2 27 16 42 1 28 17 18 1 29 17 43 1 30 18 19 1 31 19 20 2 32 19 21 2 33 19 22 1 34 22 23 1 35 22 44 1 36 23 24 2 37 23 25 1 38 24 26 1 39 24 45 1 40 25 27 2 41 25 46 1 42 26 28 1 43 26 29 2 44 27 29 1 45 27 47 1 46 28 30 2 47 28 31 1 48 29 48 1 49 31 32 1 50 32 33 1 51 32 49 1 52 32 50 1 53 33 51 1 54 33 52 1 55 33 53 1 @SUBSTRUCTURE 1 noname 1