@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447265 67 71 1 SMALL USER_CHARGES @ATOM 1 S1 11.8410 -9.7832 1.4867 S 1 noname -0.0929 2 O1 11.3070 -8.5552 0.6297 O.2 1 noname -0.1919 3 O2 11.4400 -10.0471 3.0037 O.2 1 noname -0.1919 4 N1 13.5289 -9.7842 1.4037 N.3 1 noname 0.0145 5 C1 11.3850 -11.2011 0.6007 C.2 1 noname 0.0834 6 C2 14.2149 -9.1071 0.3588 C.3 1 noname 0.0338 7 C3 14.3079 -10.4741 2.3698 C.3 1 noname 0.0298 8 S2 10.8649 -11.1421 -1.0521 S.3 1 noname -0.1537 9 C4 11.4779 -12.4870 1.1178 C.2 1 noname 0.0409 10 C5 15.1898 -10.0631 -0.3580 C.3 1 noname 0.0413 11 C6 15.2548 -11.4580 1.6629 C.3 1 noname 0.0177 12 C7 10.7789 -12.8730 -1.0340 C.2 1 noname 0.0470 13 C8 11.1299 -13.4459 0.1809 C.2 1 noname -0.0020 14 N2 15.9577 -10.7730 0.6220 N.3 1 noname -0.1306 15 C9 14.4268 -11.0490 -1.2639 C.3 1 noname 0.0164 16 C10 17.3146 -10.7890 0.5700 C.2 1 noname -0.0326 17 N3 15.3497 -12.0119 -1.9038 N.3 1 noname -0.2885 18 C11 18.0506 -9.5990 0.7071 C.2 1 noname -0.0623 19 C12 17.9966 -11.9999 0.3621 C.2 1 noname -0.0623 20 C13 16.0896 -11.4479 -3.0477 C.3 1 noname 0.0595 21 C14 14.6206 -13.1109 -2.5578 C.3 1 noname 0.0361 22 C15 19.4525 -9.6219 0.6311 C.2 1 noname -0.0487 23 C16 19.3985 -12.0189 0.2851 C.2 1 noname -0.0487 24 C17 15.0666 -11.3848 -4.1967 C.3 1 noname 0.0734 25 C18 17.2286 -12.4408 -3.3597 C.3 1 noname 0.0649 26 C19 15.6556 -14.2198 -2.8327 C.3 1 noname 0.0624 27 C20 14.0866 -12.5228 -3.8747 C.3 1 noname -0.0074 28 C21 20.1524 -10.8308 0.4141 C.2 1 noname -0.0681 29 O3 15.6625 -11.5438 -5.4776 O.3 1 noname -0.3912 30 O4 16.6776 -13.7167 -3.6976 O.3 1 noname -0.3779 31 C22 21.6454 -10.8638 0.3172 C.3 1 noname 0.1824 32 O5 22.1993 -9.5837 0.6303 O.3 1 noname -0.3764 33 C23 22.1463 -11.2407 -1.1116 C.3 1 noname 0.4208 34 C24 22.2333 -11.8177 1.3812 C.3 1 noname -0.0227 35 F1 21.8132 -12.5236 -1.4755 F 1 noname -0.1675 36 F2 21.6353 -10.3797 -2.0546 F 1 noname -0.1675 37 F3 23.5162 -11.1486 -1.1835 F 1 noname -0.1675 38 H1 13.5099 -8.6951 -0.3630 H 1 noname 0.0462 39 H2 14.7878 -8.2871 0.7939 H 1 noname 0.0462 40 H3 13.6688 -11.0240 3.0608 H 1 noname 0.0458 41 H4 14.8998 -9.7510 2.9328 H 1 noname 0.0458 42 H5 11.7829 -12.6990 2.0678 H 1 noname 0.0648 43 H6 15.8317 -9.4541 -0.9979 H 1 noname 0.0498 44 H7 15.9357 -11.8820 2.4049 H 1 noname 0.0448 45 H8 14.6697 -12.2710 1.2329 H 1 noname 0.0448 46 H9 10.4988 -13.4219 -1.8469 H 1 noname 0.0739 47 H10 11.1378 -14.4499 0.3589 H 1 noname 0.0631 48 H11 13.7228 -11.6059 -0.6518 H 1 noname 0.0447 49 H12 13.8617 -10.4889 -2.0098 H 1 noname 0.0447 50 H13 17.5655 -8.7129 0.8611 H 1 noname 0.0639 51 H14 17.4715 -12.8699 0.2552 H 1 noname 0.0639 52 H15 16.5066 -10.4638 -2.8317 H 1 noname 0.0518 53 H16 13.8136 -13.5008 -1.9357 H 1 noname 0.0492 54 H17 19.9624 -8.7438 0.7332 H 1 noname 0.0627 55 H18 19.8694 -12.9098 0.1342 H 1 noname 0.0627 56 H19 14.5396 -10.4308 -4.1636 H 1 noname 0.0618 57 H20 17.8705 -12.5418 -2.4847 H 1 noname 0.0583 58 H21 17.8245 -12.0708 -4.1946 H 1 noname 0.0583 59 H22 16.1005 -14.5388 -1.8897 H 1 noname 0.0582 60 H23 15.1685 -15.0717 -3.3067 H 1 noname 0.0582 61 H24 14.0696 -13.2747 -4.6646 H 1 noname 0.0310 62 H25 13.0846 -12.1187 -3.7227 H 1 noname 0.0310 63 H26 15.0265 -11.5467 -6.2226 H 1 noname 0.2105 64 H27 21.9713 -8.8817 -0.0156 H 1 noname 0.2117 65 H28 21.8783 -11.5347 2.3743 H 1 noname 0.0266 66 H29 23.3212 -11.7537 1.3703 H 1 noname 0.0266 67 H30 21.9433 -12.8496 1.1793 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 7 1 7 5 8 1 8 5 9 2 9 6 10 1 10 6 38 1 11 6 39 1 12 7 11 1 13 7 40 1 14 7 41 1 15 8 12 1 16 9 13 1 17 9 42 1 18 10 14 1 19 10 15 1 20 10 43 1 21 11 14 1 22 11 44 1 23 11 45 1 24 12 13 2 25 12 46 1 26 13 47 1 27 14 16 1 28 15 17 1 29 15 48 1 30 15 49 1 31 16 18 2 32 16 19 1 33 17 20 1 34 17 21 1 35 18 22 1 36 18 50 1 37 19 23 2 38 19 51 1 39 20 24 1 40 20 25 1 41 20 52 1 42 21 26 1 43 21 27 1 44 21 53 1 45 22 28 2 46 22 54 1 47 23 28 1 48 23 55 1 49 24 29 1 50 24 27 1 51 24 56 1 52 25 30 1 53 25 57 1 54 25 58 1 55 26 30 1 56 26 59 1 57 26 60 1 58 27 61 1 59 27 62 1 60 28 31 1 61 29 63 1 62 31 32 1 63 31 33 1 64 31 34 1 65 32 64 1 66 33 35 1 67 33 36 1 68 33 37 1 69 34 65 1 70 34 66 1 71 34 67 1 @SUBSTRUCTURE 1 noname 1