@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444372 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 21.2857 -9.3235 0.7015 Cl 1 noname -0.0717 2 C1 22.7176 -10.2324 0.6585 C.2 1 noname 0.0246 3 C2 22.7076 -11.6343 0.4716 C.2 1 noname 0.0239 4 C3 23.9405 -9.5524 0.8086 C.2 1 noname -0.0073 5 N1 21.5136 -12.2772 0.3356 N.3 1 noname -0.1269 6 C4 23.9355 -12.3333 0.4747 C.2 1 noname 0.0154 7 C5 25.1534 -10.2573 0.7756 C.2 1 noname -0.0097 8 C6 21.2206 -13.3181 -0.4942 C.2 1 noname 0.1234 9 C7 25.1674 -11.6572 0.6127 C.2 1 noname -0.0026 10 O1 22.1195 -13.7991 -1.2241 O.2 1 noname -0.2701 11 C8 19.9076 -13.8591 -0.5681 C.2 1 noname 0.1147 12 C9 26.3913 -12.3592 0.5808 C.2 1 noname 0.0138 13 C10 18.8176 -13.3610 0.2078 C.2 1 noname 0.1282 14 C11 19.6306 -14.9309 -1.4390 C.2 1 noname 0.0444 15 O2 27.4292 -11.7891 0.1718 O.2 1 noname -0.2958 16 N2 26.4573 -13.6581 0.9628 N.3 1 noname -0.0727 17 O3 18.9376 -12.4110 1.0128 O.2 1 noname -0.2690 18 N3 17.5756 -13.9090 0.1008 N.3 1 noname -0.1036 19 C12 18.3336 -15.4819 -1.5340 C.2 1 noname 0.0279 20 C13 27.6491 -14.4390 0.9489 C.3 1 noname 0.0407 21 C14 17.3046 -14.9419 -0.7370 C.2 1 noname 0.0704 22 C15 17.9955 -16.5478 -2.3819 C.2 1 noname 0.0389 23 C16 27.8921 -14.9910 2.3018 C.2 1 noname -0.0472 24 C17 27.5241 -15.5549 -0.1110 C.3 1 noname -0.0207 25 N4 16.0516 -15.4468 -0.8059 N.2 1 noname -0.1689 26 N5 16.7225 -17.0107 -2.4079 N.2 1 noname -0.1957 27 C18 26.9501 -15.8409 2.9208 C.2 1 noname -0.0522 28 C19 29.0750 -14.6659 2.9988 C.2 1 noname -0.0522 29 C20 27.2781 -14.9879 -1.5199 C.3 1 noname -0.0058 30 C21 15.7456 -16.4747 -1.6328 C.2 1 noname 0.1242 31 C22 27.1920 -16.3658 4.2018 C.2 1 noname -0.0592 32 C23 29.3169 -15.1869 4.2808 C.2 1 noname -0.0592 33 N6 28.3260 -14.0369 -1.8928 N.3 1 noname -0.3303 34 O4 14.4686 -16.9396 -1.6568 O.3 1 noname -0.2091 35 C24 28.3769 -16.0408 4.8809 C.2 1 noname -0.0613 36 C25 14.1326 -18.0406 -2.5017 C.3 1 noname 0.0456 37 H1 23.9575 -8.5384 0.9386 H 1 noname 0.0639 38 H2 20.7756 -11.9052 0.8406 H 1 noname 0.1375 39 H3 23.9284 -13.3482 0.3667 H 1 noname 0.0648 40 H4 26.0284 -9.7413 0.8797 H 1 noname 0.0631 41 H5 20.3755 -15.3239 -2.0180 H 1 noname 0.0640 42 H6 25.6393 -14.0860 1.2578 H 1 noname 0.1320 43 H7 16.8596 -13.5470 0.6429 H 1 noname 0.1390 44 H8 28.5061 -13.8240 0.6619 H 1 noname 0.0520 45 H9 18.7005 -16.9777 -2.9818 H 1 noname 0.0848 46 H10 28.4470 -16.1378 -0.1289 H 1 noname 0.0299 47 H11 26.6961 -16.2189 0.1380 H 1 noname 0.0299 48 H12 26.0840 -16.0808 2.4369 H 1 noname 0.0626 49 H13 29.7649 -14.0469 2.5729 H 1 noname 0.0626 50 H14 27.2700 -15.8088 -2.2368 H 1 noname 0.0426 51 H15 26.3101 -14.4849 -1.5498 H 1 noname 0.0426 52 H16 26.5070 -16.9837 4.6379 H 1 noname 0.0622 53 H17 30.1768 -14.9458 4.7759 H 1 noname 0.0622 54 H18 28.0910 -13.6899 -2.8257 H 1 noname 0.1184 55 H19 28.2419 -13.2399 -1.2558 H 1 noname 0.1184 56 H20 28.5548 -16.4237 5.8098 H 1 noname 0.0622 57 H21 14.7215 -18.9175 -2.2307 H 1 noname 0.0536 58 H22 14.3175 -17.7865 -3.5456 H 1 noname 0.0536 59 H23 13.0756 -18.2725 -2.3757 H 1 noname 0.0536 @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 37 1 8 5 8 1 9 5 38 1 10 6 9 2 11 6 39 1 12 7 9 1 13 7 40 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 14 2 19 12 15 2 20 12 16 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 41 1 25 16 20 1 26 16 42 1 27 18 21 1 28 18 43 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 24 1 33 20 44 1 34 21 25 1 35 22 26 2 36 22 45 1 37 23 27 2 38 23 28 1 39 24 29 1 40 24 46 1 41 24 47 1 42 25 30 2 43 26 30 1 44 27 31 1 45 27 48 1 46 28 32 2 47 28 49 1 48 29 33 1 49 29 50 1 50 29 51 1 51 30 34 1 52 31 35 2 53 31 52 1 54 32 35 1 55 32 53 1 56 33 54 1 57 33 55 1 58 34 36 1 59 35 56 1 60 36 57 1 61 36 58 1 62 36 59 1 @SUBSTRUCTURE 1 noname 1