@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447264 58 60 1 SMALL USER_CHARGES @ATOM 1 S1 2.9699 -8.2947 0.8993 S 1 noname -0.1131 2 O1 2.4438 -9.7328 0.4683 O.2 1 noname -0.1964 3 O2 2.8758 -7.7717 2.3984 O.2 1 noname -0.1964 4 N1 4.5969 -8.1987 0.4573 N.3 1 noname 0.0113 5 C1 2.1588 -7.0996 -0.0626 C.2 1 noname 0.0140 6 C2 5.1249 -9.0177 -0.5806 C.3 1 noname 0.0438 7 C3 5.4839 -7.3007 1.1104 C.3 1 noname 0.0298 8 C4 1.2548 -7.4776 -1.0695 C.2 1 noname 0.0643 9 C5 2.3888 -5.7296 0.1514 C.2 1 noname 0.0286 10 C6 5.8739 -8.1716 -1.6355 C.3 1 noname 0.0898 11 C7 6.1718 -6.4116 0.0624 C.3 1 noname 0.0186 12 N2 0.6267 -6.5265 -1.8055 N.2 1 noname -0.2459 13 C8 1.7247 -4.7665 -0.6255 C.2 1 noname -0.0120 14 N3 6.7338 -7.2405 -0.9615 N.3 1 noname -0.1236 15 C9 5.0118 -7.5175 -2.4805 C.1 1 noname -0.0890 16 C10 0.8306 -5.1995 -1.6185 C.2 1 noname 0.0503 17 C11 8.0688 -7.2095 -1.2224 C.2 1 noname -0.0319 18 C12 4.2747 -6.9455 -3.2275 C.1 1 noname -0.0950 19 N4 0.1795 -4.3194 -2.3894 N.3 1 noname -0.1150 20 C13 8.9948 -7.6124 -0.2444 C.2 1 noname -0.0607 21 C14 8.5368 -6.7774 -2.4754 C.2 1 noname -0.0607 22 C15 3.4396 -6.2904 -4.0874 C.3 1 noname 0.0061 23 C16 10.3728 -7.5794 -0.5193 C.2 1 noname -0.0459 24 C17 9.9157 -6.7454 -2.7433 C.2 1 noname -0.0459 25 C18 3.6356 -4.7683 -4.0154 C.3 1 noname -0.0543 26 C19 10.8617 -7.1443 -1.7723 C.2 1 noname -0.0635 27 C20 12.3367 -7.1032 -2.0652 C.3 1 noname 0.2819 28 O3 13.0647 -7.5692 -0.9202 O.3 1 noname -0.3695 29 C21 12.7287 -8.0702 -3.2292 C.3 1 noname 0.4302 30 C22 12.8387 -5.6441 -2.3132 C.3 1 noname 0.4302 31 F1 14.0937 -8.1752 -3.3512 F 1 noname -0.1670 32 F2 12.2676 -9.3442 -2.9912 F 1 noname -0.1670 33 F3 12.2496 -7.6812 -4.4562 F 1 noname -0.1670 34 F4 14.2096 -5.5941 -2.3872 F 1 noname -0.1670 35 F5 12.3576 -5.0841 -3.4722 F 1 noname -0.1670 36 F6 12.4816 -4.8150 -1.2751 F 1 noname -0.1670 37 H1 4.3318 -9.6016 -1.0515 H 1 noname 0.0472 38 H2 5.8368 -9.7117 -0.1315 H 1 noname 0.0472 39 H3 4.9468 -6.6716 1.8195 H 1 noname 0.0458 40 H4 6.2398 -7.8736 1.6475 H 1 noname 0.0458 41 H5 1.0677 -8.4636 -1.2485 H 1 noname 0.0857 42 H6 3.0408 -5.4325 0.8775 H 1 noname 0.0641 43 H7 6.4548 -8.8616 -2.2525 H 1 noname 0.0625 44 H8 6.9288 -5.8005 0.5585 H 1 noname 0.0449 45 H9 5.4308 -5.7455 -0.3805 H 1 noname 0.0449 46 H10 1.8926 -3.7714 -0.4704 H 1 noname 0.0656 47 H11 0.3175 -3.3673 -2.2674 H 1 noname 0.1257 48 H12 -0.4324 -4.6393 -3.0704 H 1 noname 0.1257 49 H13 8.6687 -7.9314 0.6676 H 1 noname 0.0639 50 H14 7.8747 -6.4834 -3.1944 H 1 noname 0.0639 51 H15 3.6426 -6.6284 -5.1034 H 1 noname 0.0399 52 H16 2.4076 -6.5324 -3.8354 H 1 noname 0.0399 53 H17 11.0207 -7.8763 0.2107 H 1 noname 0.0627 54 H18 10.2227 -6.4233 -3.6603 H 1 noname 0.0627 55 H19 2.9335 -4.2873 -4.6984 H 1 noname 0.0240 56 H20 3.4455 -4.4063 -3.0033 H 1 noname 0.0240 57 H21 4.6526 -4.5033 -4.3103 H 1 noname 0.0240 58 H22 14.0377 -7.5691 -1.0411 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 37 1 11 6 38 1 12 7 11 1 13 7 39 1 14 7 40 1 15 8 12 1 16 8 41 1 17 9 13 2 18 9 42 1 19 10 14 1 20 10 15 1 21 10 43 1 22 11 14 1 23 11 44 1 24 11 45 1 25 12 16 2 26 13 16 1 27 13 46 1 28 14 17 1 29 15 18 3 30 16 19 1 31 17 20 2 32 17 21 1 33 18 22 1 34 19 47 1 35 19 48 1 36 20 23 1 37 20 49 1 38 21 24 2 39 21 50 1 40 22 25 1 41 22 51 1 42 22 52 1 43 23 26 2 44 23 53 1 45 24 26 1 46 24 54 1 47 25 55 1 48 25 56 1 49 25 57 1 50 26 27 1 51 27 28 1 52 27 29 1 53 27 30 1 54 28 58 1 55 29 31 1 56 29 32 1 57 29 33 1 58 30 34 1 59 30 35 1 60 30 36 1 @SUBSTRUCTURE 1 noname 1