@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439466 47 50 1 SMALL USER_CHARGES @ATOM 1 S1 29.8237 -9.7832 -0.7431 S 1 noname -0.1124 2 O1 28.3376 -9.6732 -0.1861 O.2 1 noname -0.1969 3 O2 30.2217 -11.0422 -1.6311 O.2 1 noname -0.1969 4 N1 30.9088 -9.8942 0.5489 N.3 1 noname 0.0088 5 C1 30.2247 -8.3351 -1.6321 C.2 1 noname 0.0252 6 C2 32.2718 -10.2131 0.3049 C.3 1 noname 0.0234 7 C3 30.4717 -9.7961 1.8960 C.3 1 noname 0.0166 8 C4 29.9397 -7.0340 -1.1460 C.2 1 noname 0.0215 9 C5 30.8687 -8.4821 -2.8761 C.2 1 noname 0.0093 10 C6 33.2198 -9.2060 0.9930 C.3 1 noname -0.0030 11 C7 31.3257 -8.7670 2.6510 C.3 1 noname -0.0384 12 C8 30.3036 -5.9010 -1.9280 C.2 1 noname 0.0101 13 C9 29.3206 -6.8230 0.1030 C.2 1 noname 0.0087 14 C10 31.2227 -7.3620 -3.6421 C.2 1 noname -0.0352 15 C11 34.6628 -9.7430 0.8861 C.3 1 noname 0.0021 16 C12 32.8197 -9.0960 2.4841 C.3 1 noname -0.0438 17 C13 33.1567 -7.8409 0.2680 C.3 1 noname -0.0439 18 C14 30.0266 -4.6109 -1.4350 C.2 1 noname 0.0248 19 C15 30.9396 -6.0719 -3.1720 C.2 1 noname -0.0138 20 C16 29.0686 -5.5149 0.5441 C.2 1 noname 0.0165 21 N2 35.6297 -8.7929 1.4571 N.3 1 noname -0.3160 22 C17 34.2407 -6.8739 0.7691 C.3 1 noname -0.0400 23 N3 29.4255 -4.4628 -0.2299 N.2 1 noname -0.2389 24 C18 35.6217 -7.5378 0.6912 C.3 1 noname -0.0048 25 H1 32.4667 -10.2261 -0.7680 H 1 noname 0.0451 26 H2 32.4627 -11.2111 0.7010 H 1 noname 0.0451 27 H3 30.5836 -10.7701 2.3750 H 1 noname 0.0445 28 H4 29.4246 -9.5020 1.9460 H 1 noname 0.0445 29 H5 31.0847 -9.4141 -3.2291 H 1 noname 0.0639 30 H6 31.1206 -7.7669 2.2700 H 1 noname 0.0280 31 H7 31.0686 -8.7949 3.7101 H 1 noname 0.0280 32 H8 29.0556 -7.6000 0.7040 H 1 noname 0.0645 33 H9 31.6877 -7.4859 -4.5431 H 1 noname 0.0623 34 H10 34.9097 -9.9260 -0.1618 H 1 noname 0.0434 35 H11 34.7407 -10.6860 1.4281 H 1 noname 0.0434 36 H12 33.4157 -8.3319 2.9812 H 1 noname 0.0273 37 H13 33.0146 -10.0520 2.9732 H 1 noname 0.0273 38 H14 33.3067 -7.9979 -0.8009 H 1 noname 0.0273 39 H15 32.1836 -7.3809 0.4161 H 1 noname 0.0273 40 H16 30.2755 -3.7808 -1.9749 H 1 noname 0.0845 41 H17 31.2016 -5.2629 -3.7390 H 1 noname 0.0629 42 H18 28.6206 -5.3559 1.4461 H 1 noname 0.0839 43 H19 36.5577 -9.2058 1.3422 H 1 noname 0.1222 44 H20 34.0337 -6.5868 1.8002 H 1 noname 0.0280 45 H21 34.2367 -5.9778 0.1491 H 1 noname 0.0280 46 H22 35.8747 -7.7377 -0.3517 H 1 noname 0.0427 47 H23 36.3677 -6.8617 1.1102 H 1 noname 0.0427 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 2 9 6 10 1 10 6 25 1 11 6 26 1 12 7 11 1 13 7 27 1 14 7 28 1 15 8 12 1 16 8 13 2 17 9 14 1 18 9 29 1 19 10 15 1 20 10 16 1 21 10 17 1 22 11 16 1 23 11 30 1 24 11 31 1 25 12 18 2 26 12 19 1 27 13 20 1 28 13 32 1 29 14 19 2 30 14 33 1 31 15 21 1 32 15 34 1 33 15 35 1 34 16 36 1 35 16 37 1 36 17 22 1 37 17 38 1 38 17 39 1 39 18 23 1 40 18 40 1 41 19 41 1 42 20 23 2 43 20 42 1 44 21 24 1 45 21 43 1 46 22 24 1 47 22 44 1 48 22 45 1 49 24 46 1 50 24 47 1 @SUBSTRUCTURE 1 noname 1