@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443492 49 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.4218 -7.6045 -2.6482 Cl 1 noname -0.0704 2 C1 10.4278 -7.1105 -1.3641 C.2 1 noname 0.0060 3 C2 10.3137 -7.7574 -0.0910 C.2 1 noname 0.0228 4 C3 9.6357 -5.9734 -1.6591 C.2 1 noname 0.0078 5 N1 11.0427 -8.8674 0.3279 N.3 1 noname -0.1164 6 C4 9.3667 -7.1784 0.7919 C.2 1 noname 0.0258 7 N2 8.7537 -5.4763 -0.7580 N.2 1 noname -0.2397 8 C5 10.7877 -9.5644 1.5490 C.3 1 noname 0.0073 9 C6 12.1437 -9.4574 -0.3620 C.3 1 noname 0.0036 10 N3 8.9876 -7.4824 2.0390 N.3 1 noname -0.0146 11 C7 8.6136 -6.0633 0.4460 C.2 1 noname 0.0762 12 C8 11.6286 -10.8434 1.5160 C.3 1 noname -0.0139 13 C9 12.7857 -10.4544 0.6050 C.3 1 noname -0.0347 14 C10 8.0455 -6.6113 2.4431 C.2 1 noname -0.0131 15 N4 7.8056 -5.7223 1.4601 N.2 1 noname -0.1842 16 C11 12.0946 -11.2883 2.9121 C.3 1 noname 0.0068 17 C12 7.4275 -6.6513 3.7041 C.2 1 noname 0.0313 18 N5 10.9685 -11.5893 3.7201 N.3 1 noname -0.0813 19 C13 6.4454 -5.8242 4.2492 C.2 1 noname 0.0389 20 C14 7.6955 -7.5773 4.7032 C.2 1 noname -0.0499 21 C15 11.0795 -11.9663 5.0102 C.2 1 noname 0.0357 22 N6 6.1714 -6.2602 5.4923 N.2 1 noname -0.3207 23 C16 5.7693 -4.6662 3.6552 C.3 1 noname 0.0458 24 N7 6.9104 -7.2912 5.7533 N.3 1 noname -0.0287 25 O1 12.2015 -12.0652 5.5542 O.2 1 noname -0.2980 26 C17 9.8804 -12.2552 5.7953 C.3 1 noname 0.0095 27 C18 6.8714 -7.9962 6.9824 C.3 1 noname -0.0372 28 H1 9.7097 -5.5054 -2.5651 H 1 noname 0.0856 29 H2 9.7376 -9.8494 1.6320 H 1 noname 0.0438 30 H3 11.0836 -8.9443 2.3970 H 1 noname 0.0438 31 H4 12.8957 -8.7123 -0.6249 H 1 noname 0.0434 32 H5 11.7957 -9.9884 -1.2489 H 1 noname 0.0434 33 H6 9.3326 -8.2124 2.5721 H 1 noname 0.1544 34 H7 11.0556 -11.6423 1.0410 H 1 noname 0.0329 35 H8 13.5687 -9.9564 1.1790 H 1 noname 0.0283 36 H9 13.1916 -11.3194 0.0800 H 1 noname 0.0283 37 H10 12.6756 -10.4853 3.3721 H 1 noname 0.0436 38 H11 12.7246 -12.1743 2.8141 H 1 noname 0.0436 39 H12 10.0825 -11.5193 3.3322 H 1 noname 0.1309 40 H13 8.3694 -8.3412 4.6523 H 1 noname 0.0816 41 H14 6.1163 -4.4691 2.6432 H 1 noname 0.0296 42 H15 4.6953 -4.8561 3.6283 H 1 noname 0.0296 43 H16 5.9593 -3.7881 4.2713 H 1 noname 0.0296 44 H17 9.8343 -11.5781 6.6483 H 1 noname 0.0324 45 H18 9.9244 -13.2842 6.1543 H 1 noname 0.0324 46 H19 8.9854 -12.1262 5.1853 H 1 noname 0.0324 47 H20 7.5793 -8.8282 6.9824 H 1 noname 0.0453 48 H21 7.1233 -7.3161 7.7954 H 1 noname 0.0453 49 H22 5.8653 -8.3862 7.1414 H 1 noname 0.0453 @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 28 1 8 5 8 1 9 5 9 1 10 6 10 1 11 6 11 2 12 7 11 1 13 8 12 1 14 8 29 1 15 8 30 1 16 9 13 1 17 9 31 1 18 9 32 1 19 10 14 1 20 10 33 1 21 11 15 1 22 12 16 1 23 12 13 1 24 12 34 1 25 13 35 1 26 13 36 1 27 14 17 1 28 14 15 2 29 16 18 1 30 16 37 1 31 16 38 1 32 17 19 1 33 17 20 2 34 18 21 1 35 18 39 1 36 19 22 2 37 19 23 1 38 20 24 1 39 20 40 1 40 21 25 2 41 21 26 1 42 22 24 1 43 23 41 1 44 23 42 1 45 23 43 1 46 24 27 1 47 26 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 @SUBSTRUCTURE 1 noname 1