@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447263 50 52 1 SMALL USER_CHARGES @ATOM 1 S1 3.2575 -9.7032 0.0903 S 1 noname -0.1134 2 O1 2.6655 -8.8412 -1.1075 O.2 1 noname -0.1964 3 O2 3.1375 -11.2871 0.1664 O.2 1 noname -0.1964 4 N1 4.8914 -9.2952 0.2114 N.3 1 noname 0.0105 5 C1 2.6325 -9.0572 1.5744 C.2 1 noname 0.0140 6 C2 5.3303 -7.9792 -0.0975 C.3 1 noname 0.0297 7 C3 5.8484 -10.2111 0.7264 C.3 1 noname 0.0297 8 C4 2.6714 -9.8202 2.7534 C.2 1 noname 0.0643 9 C5 2.1144 -7.7512 1.6374 C.2 1 noname 0.0285 10 C6 5.9993 -7.3651 1.1435 C.3 1 noname 0.0173 11 C7 6.5243 -9.5941 1.9624 C.3 1 noname 0.0173 12 N2 2.2144 -9.2911 3.9164 N.2 1 noname -0.2459 13 C8 1.6464 -7.2301 2.8544 C.2 1 noname -0.0120 14 N3 6.9782 -8.2771 1.6435 N.3 1 noname -0.1336 15 C9 1.7094 -8.0351 4.0035 C.2 1 noname 0.0502 16 C10 8.2851 -7.9210 1.7625 C.2 1 noname -0.0326 17 N4 1.2793 -7.5801 5.1865 N.3 1 noname -0.1151 18 C11 9.2841 -8.6229 1.0646 C.2 1 noname -0.0620 19 C12 8.6541 -6.8370 2.5786 C.2 1 noname -0.0620 20 C13 10.6310 -8.2439 1.1827 C.2 1 noname -0.0463 21 C14 10.0030 -6.4629 2.6946 C.2 1 noname -0.0463 22 C15 11.0199 -7.1569 1.9997 C.2 1 noname -0.0647 23 C16 12.4609 -6.7488 2.1258 C.3 1 noname 0.2819 24 O3 13.2758 -7.6137 1.3208 O.3 1 noname -0.3695 25 C17 12.7098 -5.3088 1.5719 C.3 1 noname 0.4302 26 C18 12.9898 -6.9198 3.5868 C.3 1 noname 0.4302 27 F1 14.0517 -5.0218 1.5099 F 1 noname -0.1670 28 F2 12.2328 -5.1837 0.2870 F 1 noname -0.1670 29 F3 12.1268 -4.3187 2.3259 F 1 noname -0.1670 30 F4 14.3497 -6.7357 3.6498 F 1 noname -0.1670 31 F5 12.4278 -6.0437 4.4828 F 1 noname -0.1670 32 F6 12.7547 -8.1927 4.0518 F 1 noname -0.1670 33 H1 6.0533 -8.0241 -0.9124 H 1 noname 0.0458 34 H2 4.4913 -7.3541 -0.4004 H 1 noname 0.0458 35 H3 5.3743 -11.1510 1.0094 H 1 noname 0.0458 36 H4 6.6023 -10.4091 -0.0365 H 1 noname 0.0458 37 H5 3.0494 -10.7671 2.7384 H 1 noname 0.0857 38 H6 2.0844 -7.1761 0.7954 H 1 noname 0.0641 39 H7 5.2423 -7.1981 1.9115 H 1 noname 0.0448 40 H8 6.4352 -6.4021 0.8675 H 1 noname 0.0448 41 H9 7.3402 -10.2450 2.2864 H 1 noname 0.0448 42 H10 5.7942 -9.5290 2.7704 H 1 noname 0.0448 43 H11 1.2724 -6.2821 2.9004 H 1 noname 0.0656 44 H12 1.3313 -8.1500 5.9685 H 1 noname 0.1257 45 H13 0.9173 -6.6830 5.2625 H 1 noname 0.1257 46 H14 9.0310 -9.4089 0.4647 H 1 noname 0.0639 47 H15 7.9401 -6.3189 3.0916 H 1 noname 0.0639 48 H16 11.3319 -8.7718 0.6627 H 1 noname 0.0627 49 H17 10.2360 -5.6739 3.2946 H 1 noname 0.0627 50 H18 14.2327 -7.4037 1.3569 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 2 26 13 15 1 27 13 43 1 28 14 16 1 29 15 17 1 30 16 18 2 31 16 19 1 32 17 44 1 33 17 45 1 34 18 20 1 35 18 46 1 36 19 21 2 37 19 47 1 38 20 22 2 39 20 48 1 40 21 22 1 41 21 49 1 42 22 23 1 43 23 24 1 44 23 25 1 45 23 26 1 46 24 50 1 47 25 27 1 48 25 28 1 49 25 29 1 50 26 30 1 51 26 31 1 52 26 32 1 @SUBSTRUCTURE 1 noname 1