@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439879 83 90 1 SMALL USER_CHARGES @ATOM 1 S1 9.9327 -6.3455 1.0705 S.3 1 noname -0.1999 2 C1 8.2307 -6.2615 0.7456 C.2 1 noname 0.0381 3 C2 10.0266 -4.6656 0.6736 C.2 1 noname 0.0197 4 C3 7.3676 -7.3764 0.8296 C.2 1 noname 0.0010 5 C4 7.7556 -4.9895 0.3827 C.2 1 noname 0.0190 6 C5 8.8086 -4.0656 0.3267 C.2 1 noname 0.0012 7 C6 11.2245 -3.9325 0.6797 C.2 1 noname -0.0230 8 C7 7.8626 -8.6793 1.0867 C.2 1 noname 0.0090 9 C8 5.9897 -7.1673 0.6037 C.2 1 noname -0.0248 10 C9 6.3796 -4.7994 0.1097 C.2 1 noname 0.0055 11 C10 8.7876 -2.6986 -0.0241 C.2 1 noname -0.0374 12 C11 11.1995 -2.5725 0.3277 C.2 1 noname -0.0524 13 C12 8.8765 -9.2452 0.2758 C.2 1 noname 0.0537 14 C13 7.3226 -9.4541 2.1367 C.2 1 noname -0.0200 15 C14 5.5036 -5.8964 0.2538 C.2 1 noname -0.0215 16 N1 5.9146 -3.5834 -0.2691 N.3 1 noname -0.1347 17 C15 9.9835 -1.9575 -0.0221 C.2 1 noname -0.0550 18 O1 9.3934 -8.5272 -0.7750 O.3 1 noname -0.1934 19 C16 9.3484 -10.5571 0.5168 C.2 1 noname 0.0217 20 C17 7.7905 -10.7550 2.3827 C.2 1 noname -0.0510 21 C18 5.1196 -3.3424 -1.3410 C.2 1 noname 0.1298 22 C19 10.4003 -8.9831 -1.5929 C.2 1 noname -0.0514 23 C20 10.3603 -11.0640 -0.3340 C.2 1 noname 0.0918 24 C21 8.7994 -11.3060 1.5768 C.2 1 noname -0.0099 25 O2 4.6316 -4.2573 -2.0420 O.2 1 noname -0.2757 26 C22 4.9086 -1.9544 -1.7600 C.3 1 noname 0.0343 27 N2 10.8683 -8.1191 -2.5528 N.3 1 noname -0.1049 28 C23 10.8863 -10.2820 -1.3789 C.2 1 noname 0.0683 29 O3 10.8212 -12.2169 -0.1729 O.2 1 noname -0.2932 30 C24 5.5215 -1.6713 -3.1449 C.3 1 noname 0.0066 31 C25 11.9131 -8.4090 -3.4927 C.3 1 noname 0.0286 32 C26 10.3482 -6.7871 -2.6588 C.3 1 noname 0.0286 33 N3 6.9924 -1.8743 -3.1358 N.3 1 noname -0.3002 34 C27 13.0600 -7.4030 -3.2987 C.3 1 noname 0.0599 35 C28 11.4971 -5.7970 -2.4188 C.3 1 noname 0.0599 36 C29 7.6774 -0.7732 -3.8467 C.3 1 noname 0.0115 37 C30 7.3623 -3.1651 -3.7627 C.3 1 noname 0.0115 38 O4 12.5490 -6.0710 -3.3407 O.3 1 noname -0.3786 39 C31 9.2002 -0.9712 -3.7966 C.3 1 noname 0.0159 40 C32 8.8842 -3.3751 -3.7237 C.3 1 noname 0.0159 41 N4 9.5232 -2.2540 -4.3276 N.3 1 noname -0.1348 42 C33 10.3561 -2.3990 -5.3915 C.2 1 noname -0.0350 43 C34 10.0371 -1.8090 -6.6303 C.2 1 noname -0.0489 44 C35 11.5439 -3.1470 -5.2674 C.2 1 noname -0.0489 45 C36 10.8949 -1.9649 -7.7332 C.2 1 noname -0.0111 46 C37 12.4018 -3.3049 -6.3693 C.2 1 noname -0.0111 47 C38 12.0788 -2.7138 -7.6032 C.2 1 noname -0.0107 48 F1 12.8737 -2.8598 -8.6251 F 1 noname -0.1700 49 H1 12.1034 -4.3855 0.9317 H 1 noname 0.0637 50 H2 5.3326 -7.9462 0.6647 H 1 noname 0.0630 51 H3 7.9245 -2.2315 -0.2961 H 1 noname 0.0629 52 H4 12.0644 -2.0305 0.3248 H 1 noname 0.0623 53 H5 6.5865 -9.0731 2.7337 H 1 noname 0.0630 54 H6 4.5046 -5.7763 0.0828 H 1 noname 0.0639 55 H7 6.2655 -2.8114 0.1978 H 1 noname 0.1371 56 H8 9.9694 -0.9705 -0.2800 H 1 noname 0.0622 57 H9 7.3944 -11.3020 3.1478 H 1 noname 0.0623 58 H10 9.1293 -12.2539 1.7659 H 1 noname 0.0631 59 H11 5.3615 -1.2763 -1.0349 H 1 noname 0.0374 60 H12 3.8376 -1.7593 -1.7979 H 1 noname 0.0374 61 H13 11.6232 -10.6739 -1.9598 H 1 noname 0.0702 62 H14 5.2845 -0.6343 -3.3878 H 1 noname 0.0435 63 H15 5.0425 -2.3053 -3.8957 H 1 noname 0.0435 64 H16 11.5171 -8.2940 -4.5027 H 1 noname 0.0459 65 H17 12.3201 -9.4129 -3.4057 H 1 noname 0.0459 66 H18 9.5532 -6.5711 -1.9448 H 1 noname 0.0459 67 H19 9.9522 -6.6350 -3.6637 H 1 noname 0.0459 68 H20 13.5369 -7.5799 -2.3327 H 1 noname 0.0580 69 H21 13.7989 -7.5329 -4.0896 H 1 noname 0.0580 70 H22 11.1401 -4.7770 -2.5557 H 1 noname 0.0580 71 H23 11.8681 -5.9110 -1.3998 H 1 noname 0.0580 72 H24 7.4363 0.1767 -3.3687 H 1 noname 0.0444 73 H25 7.3523 -0.7402 -4.8886 H 1 noname 0.0444 74 H26 6.8933 -3.9931 -3.2327 H 1 noname 0.0444 75 H27 7.0293 -3.1831 -4.8016 H 1 noname 0.0444 76 H28 9.6842 -0.1631 -4.3506 H 1 noname 0.0448 77 H29 9.5292 -0.9231 -2.7576 H 1 noname 0.0448 78 H30 9.2062 -3.4550 -2.6856 H 1 noname 0.0448 79 H31 9.1242 -4.3090 -4.2366 H 1 noname 0.0448 80 H32 9.1780 -1.2680 -6.7313 H 1 noname 0.0640 81 H33 11.7879 -3.5749 -4.3754 H 1 noname 0.0640 82 H34 10.6559 -1.5338 -8.6261 H 1 noname 0.0653 83 H35 13.2597 -3.8498 -6.2693 H 1 noname 0.0653 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 49 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 50 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 51 1 22 12 17 1 23 12 52 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 53 1 28 15 54 1 29 16 21 1 30 16 55 1 31 17 56 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 57 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 58 1 44 26 30 1 45 26 59 1 46 26 60 1 47 27 31 1 48 27 32 1 49 28 61 1 50 30 33 1 51 30 62 1 52 30 63 1 53 31 34 1 54 31 64 1 55 31 65 1 56 32 35 1 57 32 66 1 58 32 67 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 68 1 63 34 69 1 64 35 38 1 65 35 70 1 66 35 71 1 67 36 39 1 68 36 72 1 69 36 73 1 70 37 40 1 71 37 74 1 72 37 75 1 73 39 41 1 74 39 76 1 75 39 77 1 76 40 41 1 77 40 78 1 78 40 79 1 79 41 42 1 80 42 43 2 81 42 44 1 82 43 45 1 83 43 80 1 84 44 46 2 85 44 81 1 86 45 47 2 87 45 82 1 88 46 47 1 89 46 83 1 90 47 48 1 @SUBSTRUCTURE 1 noname 1