@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440474 56 58 1 SMALL USER_CHARGES @ATOM 1 S1 1.1603 -9.4882 -1.4282 S 1 noname -0.1245 2 O1 1.1042 -8.3411 -0.3291 O.2 1 noname -0.1992 3 O2 -0.0317 -10.4832 -1.7702 O.2 1 noname -0.1992 4 N1 1.5122 -8.6401 -2.8322 N.3 1 noname -0.0037 5 C1 2.5323 -10.4922 -1.0981 C.2 1 noname -0.0020 6 C2 0.6782 -8.7661 -3.9621 C.3 1 noname 0.0019 7 C3 3.1193 -10.4521 0.1739 C.2 1 noname 0.0132 8 C4 3.0322 -11.3762 -2.0731 C.2 1 noname 0.0132 9 C5 4.2132 -11.2731 0.4639 C.2 1 noname -0.0288 10 C6 4.1092 -12.2271 -1.7701 C.2 1 noname -0.0288 11 C7 4.7442 -12.1491 -0.5130 C.2 1 noname 0.0012 12 N2 5.8632 -12.8961 -0.2799 N.3 1 noname 0.0450 13 C8 6.9102 -12.4820 0.4891 C.2 1 noname 0.1317 14 N3 7.0162 -11.1760 0.7971 N.2 1 noname -0.2042 15 N4 7.9261 -13.2870 0.8691 N.2 1 noname -0.2212 16 C9 8.0522 -10.6259 1.4542 C.2 1 noname 0.1661 17 C10 8.9901 -12.8199 1.5742 C.2 1 noname 0.1478 18 O3 8.0201 -9.2688 1.5982 O.3 1 noname -0.2084 19 C11 9.1151 -11.4439 1.9022 C.2 1 noname 0.0863 20 N5 9.8951 -13.7439 1.9492 N.3 1 noname -0.0770 21 C12 6.9190 -8.5307 1.0403 C.3 1 noname 0.0581 22 N6 10.1791 -10.9308 2.6063 N.2 1 noname 0.1572 23 C13 7.0940 -7.0237 1.2703 C.3 1 noname -0.0172 24 O4 11.0961 -11.6488 2.9233 O.2 1 noname -0.2195 25 N7 10.1971 -9.6997 2.9534 N.3 1 noname -0.0937 26 C14 7.3050 -6.7256 2.7654 C.3 1 noname -0.0482 27 C15 8.2810 -6.4876 0.4503 C.3 1 noname -0.0482 28 C16 11.0420 -9.1077 3.6004 C.1 1 noname 0.0469 29 C17 7.4539 -5.2135 2.9864 C.3 1 noname -0.0529 30 C18 8.4280 -4.9745 0.6664 C.3 1 noname -0.0529 31 N8 11.8400 -8.5496 4.2095 N.1 1 noname -0.3117 32 C19 8.6269 -4.6655 2.1584 C.3 1 noname -0.0533 33 H1 2.2672 -8.0321 -2.8491 H 1 noname 0.1439 34 H2 1.0552 -8.1270 -4.7581 H 1 noname 0.0406 35 H3 0.6741 -9.8051 -4.2931 H 1 noname 0.0406 36 H4 -0.3398 -8.4680 -3.7041 H 1 noname 0.0406 37 H5 2.7522 -9.8221 0.8869 H 1 noname 0.0639 38 H6 2.6102 -11.3931 -3.0041 H 1 noname 0.0639 39 H7 4.6192 -11.2351 1.4010 H 1 noname 0.0639 40 H8 4.4632 -12.8551 -2.4941 H 1 noname 0.0639 41 H9 5.9701 -13.7230 -0.7759 H 1 noname 0.1373 42 H10 10.6781 -13.4929 2.4663 H 1 noname 0.1259 43 H11 9.7601 -14.6759 1.7143 H 1 noname 0.1259 44 H12 5.9880 -8.8517 1.5133 H 1 noname 0.0575 45 H13 6.8430 -8.7177 -0.0346 H 1 noname 0.0575 46 H14 6.1869 -6.5156 0.9383 H 1 noname 0.0326 47 H15 6.4489 -7.0885 3.3344 H 1 noname 0.0270 48 H16 8.2049 -7.2336 3.1174 H 1 noname 0.0270 49 H17 8.1100 -6.6806 -0.6096 H 1 noname 0.0270 50 H18 9.1990 -6.9916 0.7604 H 1 noname 0.0270 51 H19 7.6379 -5.0225 4.0435 H 1 noname 0.0267 52 H20 6.5329 -4.7105 2.6895 H 1 noname 0.0267 53 H21 9.2890 -4.6135 0.1044 H 1 noname 0.0267 54 H22 7.5309 -4.4675 0.3064 H 1 noname 0.0267 55 H23 8.6919 -3.5864 2.2965 H 1 noname 0.0266 56 H24 9.5559 -5.1244 2.5005 H 1 noname 0.0266 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 33 1 7 5 7 2 8 5 8 1 9 6 34 1 10 6 35 1 11 6 36 1 12 7 9 1 13 7 37 1 14 8 10 2 15 8 38 1 16 9 11 2 17 9 39 1 18 10 11 1 19 10 40 1 20 11 12 1 21 12 13 1 22 12 41 1 23 13 14 2 24 13 15 1 25 14 16 1 26 15 17 2 27 16 18 1 28 16 19 2 29 17 20 1 30 17 19 1 31 18 21 1 32 19 22 1 33 20 42 1 34 20 43 1 35 21 23 1 36 21 44 1 37 21 45 1 38 22 24 2 39 22 25 1 40 23 26 1 41 23 27 1 42 23 46 1 43 25 28 1 44 26 29 1 45 26 47 1 46 26 48 1 47 27 30 1 48 27 49 1 49 27 50 1 50 28 31 3 51 29 32 1 52 29 51 1 53 29 52 1 54 30 32 1 55 30 53 1 56 30 54 1 57 32 55 1 58 32 56 1 @SUBSTRUCTURE 1 noname 1