@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447280 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 1.9037 -7.6298 1.5409 S 1 noname -0.1143 2 O1 1.2377 -7.2097 2.9230 O.2 1 noname -0.1973 3 O2 1.3717 -7.1097 0.1340 O.2 1 noname -0.1973 4 N1 3.5397 -7.2277 1.6520 N.3 1 noname 0.0097 5 C1 1.9627 -9.3648 1.4650 C.2 1 noname 0.0147 6 C2 4.2106 -7.2717 2.9030 C.3 1 noname 0.0297 7 C3 4.3107 -6.9387 0.4930 C.3 1 noname 0.0297 8 C4 1.7666 -10.1387 2.6251 C.2 1 noname 0.0009 9 C5 2.2387 -10.0057 0.2430 C.2 1 noname -0.0202 10 C6 5.3836 -8.2616 2.8101 C.3 1 noname 0.0173 11 C7 5.4906 -7.9206 0.4060 C.3 1 noname 0.0173 12 C8 1.8365 -11.5417 2.5631 C.2 1 noname -0.0119 13 C9 2.3106 -11.4067 0.1780 C.2 1 noname -0.0404 14 N2 6.1725 -7.9456 1.6611 N.3 1 noname -0.1336 15 N3 1.6455 -12.2736 3.6722 N.3 1 noname -0.1533 16 C10 2.1095 -12.1757 1.3372 C.2 1 noname -0.0399 17 C11 7.4935 -7.6385 1.7602 C.2 1 noname -0.0326 18 C12 8.4505 -8.3645 1.0292 C.2 1 noname -0.0620 19 C13 7.9225 -6.5865 2.5892 C.2 1 noname -0.0620 20 C14 9.8144 -8.0404 1.1253 C.2 1 noname -0.0463 21 C15 9.2864 -6.2664 2.6843 C.2 1 noname -0.0463 22 C16 10.2614 -6.9853 1.9543 C.2 1 noname -0.0647 23 C17 11.7194 -6.6343 2.0563 C.3 1 noname 0.2819 24 O3 12.4833 -7.5122 1.2164 O.3 1 noname -0.3695 25 C18 12.0103 -5.1932 1.5264 C.3 1 noname 0.4302 26 C19 12.2723 -6.8552 3.5024 C.3 1 noname 0.4302 27 F1 13.3613 -4.9571 1.4384 F 1 noname -0.1670 28 F2 11.5103 -5.0221 0.2564 F 1 noname -0.1670 29 F3 11.4853 -4.1981 2.3144 F 1 noname -0.1670 30 F4 13.6393 -6.7202 3.5395 F 1 noname -0.1670 31 F5 11.7612 -5.9802 4.4295 F 1 noname -0.1670 32 F6 12.0023 -8.1292 3.9445 F 1 noname -0.1670 33 H1 4.5926 -6.2786 3.1421 H 1 noname 0.0458 34 H2 3.5315 -7.5916 3.6931 H 1 noname 0.0458 35 H3 3.7046 -7.0256 -0.4089 H 1 noname 0.0458 36 H4 4.6946 -5.9206 0.5650 H 1 noname 0.0458 37 H5 1.5745 -9.6757 3.5142 H 1 noname 0.0656 38 H6 2.3896 -9.4487 -0.5989 H 1 noname 0.0639 39 H7 4.9865 -9.2716 2.7002 H 1 noname 0.0448 40 H8 5.9636 -8.2176 3.7351 H 1 noname 0.0448 41 H9 6.1455 -7.6116 -0.4128 H 1 noname 0.0448 42 H10 5.1086 -8.9196 0.1881 H 1 noname 0.0448 43 H11 2.5106 -11.8667 -0.7108 H 1 noname 0.0623 44 H12 1.4465 -11.8356 4.5153 H 1 noname 0.1242 45 H13 1.7005 -13.2406 3.6323 H 1 noname 0.1242 46 H14 2.1625 -13.1937 1.2852 H 1 noname 0.0639 47 H15 8.1564 -9.1314 0.4232 H 1 noname 0.0639 48 H16 7.2404 -6.0474 3.1243 H 1 noname 0.0639 49 H17 10.4834 -8.5844 0.5813 H 1 noname 0.0627 50 H18 9.5624 -5.4974 3.2934 H 1 noname 0.0627 51 H19 13.4483 -7.3382 1.2344 H 1 noname 0.2120 @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 2 8 5 9 1 9 6 10 1 10 6 33 1 11 6 34 1 12 7 11 1 13 7 35 1 14 7 36 1 15 8 12 1 16 8 37 1 17 9 13 2 18 9 38 1 19 10 14 1 20 10 39 1 21 10 40 1 22 11 14 1 23 11 41 1 24 11 42 1 25 12 15 1 26 12 16 2 27 13 16 1 28 13 43 1 29 14 17 1 30 15 44 1 31 15 45 1 32 16 46 1 33 17 18 2 34 17 19 1 35 18 20 1 36 18 47 1 37 19 21 2 38 19 48 1 39 20 22 2 40 20 49 1 41 21 22 1 42 21 50 1 43 22 23 1 44 23 24 1 45 23 25 1 46 23 26 1 47 24 51 1 48 25 27 1 49 25 28 1 50 25 29 1 51 26 30 1 52 26 31 1 53 26 32 1 @SUBSTRUCTURE 1 noname 1