@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443500 52 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 13.8053 -8.9845 6.1871 Cl 1 noname -0.0591 2 C1 12.8032 -10.2334 5.6331 C.2 1 noname 0.0479 3 C2 12.9591 -10.7774 4.3371 C.2 1 noname 0.0524 4 C3 11.7851 -10.7334 6.4782 C.2 1 noname 0.0195 5 O1 13.9491 -10.3324 3.5031 O.3 1 noname -0.1893 6 C4 12.0911 -11.8174 3.9602 C.2 1 noname 0.0608 7 N1 10.9651 -11.7354 6.0582 N.2 1 noname -0.2147 8 C5 13.7521 -9.9113 2.2152 C.2 1 noname 0.0253 9 N2 11.9900 -12.5374 2.8412 N.3 1 noname -0.0041 10 C6 11.1100 -12.2754 4.8263 C.2 1 noname 0.0863 11 C7 14.8581 -9.9572 1.3492 C.2 1 noname -0.0069 12 C8 12.5290 -9.4002 1.7312 C.2 1 noname -0.0069 13 C9 10.9800 -13.4134 3.0003 C.2 1 noname -0.0080 14 N3 10.4280 -13.2594 4.2233 N.2 1 noname -0.1813 15 C10 14.7451 -9.5172 0.0192 C.2 1 noname 0.0004 16 C11 12.4150 -8.9592 0.4022 C.2 1 noname 0.0004 17 C12 10.5809 -14.3393 2.0223 C.2 1 noname 0.0313 18 C13 13.5230 -9.0092 -0.4727 C.2 1 noname -0.0165 19 C14 9.5688 -15.2994 2.0543 C.2 1 noname 0.0389 20 C15 11.1539 -14.4823 0.7663 C.2 1 noname -0.0493 21 C16 13.4199 -8.5581 -1.8097 C.2 1 noname 0.0823 22 N4 9.5708 -15.9523 0.8793 N.2 1 noname -0.3207 23 C17 8.6258 -15.6233 3.1304 C.3 1 noname 0.0458 24 N5 10.5068 -15.4683 0.1253 N.3 1 noname -0.0282 25 O2 14.1919 -9.0331 -2.6767 O.2 1 noname -0.2779 26 N6 12.4829 -7.6300 -2.1457 N.3 1 noname -0.1399 27 C18 10.7828 -15.9403 -1.1816 C.3 1 noname -0.0372 28 C19 12.2648 -7.1030 -3.3787 C.2 1 noname -0.0222 29 C20 10.9308 -6.8569 -3.7566 C.2 1 noname -0.0362 30 C21 13.3048 -6.7479 -4.2666 C.2 1 noname -0.0362 31 C22 10.6347 -6.2899 -5.0086 C.2 1 noname -0.0544 32 C23 13.0108 -6.1809 -5.5186 C.2 1 noname -0.0544 33 C24 11.6747 -5.9548 -5.8916 C.2 1 noname -0.0621 34 H1 11.6551 -10.3464 7.4142 H 1 noname 0.0857 35 H2 12.5460 -12.4433 2.0522 H 1 noname 0.1545 36 H3 15.7521 -10.3132 1.6872 H 1 noname 0.0650 37 H4 11.7180 -9.3432 2.3462 H 1 noname 0.0650 38 H5 15.5661 -9.5622 -0.5877 H 1 noname 0.0631 39 H6 11.5149 -8.5991 0.0802 H 1 noname 0.0631 40 H7 11.9329 -13.9383 0.3923 H 1 noname 0.0816 41 H8 8.7807 -14.9993 4.0074 H 1 noname 0.0296 42 H9 7.6087 -15.4773 2.7684 H 1 noname 0.0296 43 H10 8.7567 -16.6683 3.4134 H 1 noname 0.0296 44 H11 11.8828 -7.3400 -1.4406 H 1 noname 0.1374 45 H12 11.6197 -15.4003 -1.6286 H 1 noname 0.0453 46 H13 11.0317 -17.0003 -1.1336 H 1 noname 0.0453 47 H14 9.8997 -15.8092 -1.8066 H 1 noname 0.0453 48 H15 10.1677 -7.0949 -3.1216 H 1 noname 0.0639 49 H16 14.2798 -6.8959 -4.0026 H 1 noname 0.0639 50 H17 9.6637 -6.1208 -5.2756 H 1 noname 0.0623 51 H18 13.7677 -5.9298 -6.1556 H 1 noname 0.0623 52 H19 11.4606 -5.5448 -6.8006 H 1 noname 0.0622 @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 5 8 1 9 6 9 1 10 6 10 2 11 7 10 1 12 8 11 2 13 8 12 1 14 9 13 1 15 9 35 1 16 10 14 1 17 11 15 1 18 11 36 1 19 12 16 2 20 12 37 1 21 13 17 1 22 13 14 2 23 15 18 2 24 15 38 1 25 16 18 1 26 16 39 1 27 17 19 1 28 17 20 2 29 18 21 1 30 19 22 2 31 19 23 1 32 20 24 1 33 20 40 1 34 21 25 2 35 21 26 1 36 22 24 1 37 23 41 1 38 23 42 1 39 23 43 1 40 24 27 1 41 26 28 1 42 26 44 1 43 27 45 1 44 27 46 1 45 27 47 1 46 28 29 2 47 28 30 1 48 29 31 1 49 29 48 1 50 30 32 2 51 30 49 1 52 31 33 2 53 31 50 1 54 32 33 1 55 32 51 1 56 33 52 1 @SUBSTRUCTURE 1 noname 1