@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443155 71 74 1 SMALL USER_CHARGES @ATOM 1 S1 5.1046 -24.0338 0.3640 S 1 noname 0.0458 2 O1 4.4695 -23.3717 1.6620 O.2 1 noname -0.1915 3 O2 4.5866 -23.8168 -1.1238 O.2 1 noname -0.1915 4 C1 6.8585 -23.6477 0.3721 C.3 1 noname 0.0699 5 C2 5.1545 -25.8067 0.6450 C.3 1 noname 0.0699 6 C3 7.5825 -24.5466 -0.6378 C.3 1 noname 0.0146 7 C4 6.0605 -26.4547 -0.4088 C.3 1 noname 0.0146 8 N1 7.4534 -25.9756 -0.2757 N.3 1 noname -0.2999 9 C5 8.3913 -26.8145 -1.0667 C.3 1 noname 0.0075 10 C6 9.2922 -27.6665 -0.1317 C.3 1 noname 0.0245 11 C7 10.0452 -26.7804 0.8143 C.2 1 noname -0.0504 12 C8 8.3892 -28.7114 0.5713 C.3 1 noname -0.0546 13 C9 10.2852 -28.4784 -0.9956 C.3 1 noname -0.0546 14 C10 9.8621 -26.8374 2.2133 C.2 1 noname -0.0432 15 C11 10.9501 -25.8224 0.3104 C.2 1 noname -0.0549 16 C12 10.5260 -25.9533 3.0884 C.2 1 noname -0.0182 17 C13 11.6330 -24.9424 1.1644 C.2 1 noname -0.0328 18 C14 11.4139 -24.9873 2.5524 C.2 1 noname -0.0182 19 C15 10.2780 -26.0663 4.4434 C.2 1 noname -0.0420 20 N2 12.0799 -24.0902 3.3215 N.3 1 noname -0.1274 21 C16 11.2489 -26.5052 5.2624 C.2 1 noname -0.0645 22 C17 8.9479 -25.7242 4.9255 C.3 1 noname -0.0270 23 C18 11.4888 -23.0472 3.9575 C.2 1 noname 0.1184 24 C19 11.0788 -26.6861 6.6835 C.3 1 noname -0.0293 25 C20 8.6659 -26.1571 6.3745 C.3 1 noname -0.0437 26 O3 10.2528 -22.8551 3.9036 O.2 1 noname -0.2593 27 C21 12.2678 -22.1531 4.6996 C.2 1 noname 0.0167 28 C22 9.8868 -25.9031 7.2736 C.3 1 noname -0.0316 29 N3 13.6077 -22.1891 4.8266 N.2 1 noname -0.1876 30 N4 11.7747 -21.1211 5.4036 N.3 1 noname 0.0350 31 C23 9.5818 -26.4190 8.6906 C.3 1 noname -0.0596 32 C24 10.2118 -24.3970 7.3636 C.3 1 noname -0.0596 33 C25 13.9477 -21.1580 5.6197 C.2 1 noname 0.0621 34 C26 12.7927 -20.4840 5.9926 C.2 1 noname 0.0075 35 C27 12.7047 -19.4510 6.7667 C.1 1 noname 0.0796 36 N5 12.6246 -18.5340 7.4527 N.1 1 noname -0.1742 37 H1 6.9985 -22.6007 0.1021 H 1 noname 0.0476 38 H2 7.2615 -23.8206 1.3701 H 1 noname 0.0476 39 H3 5.5505 -26.0026 1.6411 H 1 noname 0.0476 40 H4 4.1465 -26.2137 0.5691 H 1 noname 0.0476 41 H5 7.1754 -24.3746 -1.6357 H 1 noname 0.0443 42 H6 8.6354 -24.2626 -0.6328 H 1 noname 0.0443 43 H7 5.6795 -26.2266 -1.4047 H 1 noname 0.0443 44 H8 6.0265 -27.5346 -0.2608 H 1 noname 0.0443 45 H9 7.8383 -27.4805 -1.7336 H 1 noname 0.0439 46 H10 9.0263 -26.1895 -1.7006 H 1 noname 0.0439 47 H11 8.9932 -29.3724 1.1953 H 1 noname 0.0240 48 H12 7.8722 -29.3184 -0.1746 H 1 noname 0.0240 49 H13 7.6412 -28.2184 1.1943 H 1 noname 0.0240 50 H14 9.7371 -29.1504 -1.6575 H 1 noname 0.0240 51 H15 10.9361 -29.0734 -0.3536 H 1 noname 0.0240 52 H16 10.9001 -27.8194 -1.6095 H 1 noname 0.0240 53 H17 9.2241 -27.5243 2.6113 H 1 noname 0.0632 54 H18 11.1070 -25.7503 -0.6935 H 1 noname 0.0626 55 H19 12.2759 -24.2553 0.7715 H 1 noname 0.0639 56 H20 13.0468 -24.1602 3.3775 H 1 noname 0.1375 57 H21 12.1328 -26.7481 4.8835 H 1 noname 0.0579 58 H22 8.1899 -26.1921 4.2965 H 1 noname 0.0316 59 H23 8.8199 -24.6441 4.8575 H 1 noname 0.0316 60 H24 10.9338 -27.7510 6.8666 H 1 noname 0.0315 61 H25 11.9908 -26.3731 7.1915 H 1 noname 0.0315 62 H26 8.4318 -27.2231 6.3835 H 1 noname 0.0275 63 H27 7.8038 -25.6081 6.7535 H 1 noname 0.0275 64 H28 10.8357 -20.8880 5.4757 H 1 noname 0.1552 65 H29 8.7237 -25.8860 9.1017 H 1 noname 0.0236 66 H30 10.4447 -26.2589 9.3367 H 1 noname 0.0236 67 H31 9.3527 -27.4859 8.6607 H 1 noname 0.0236 68 H32 11.0717 -24.2450 8.0157 H 1 noname 0.0236 69 H33 9.3557 -23.8580 7.7687 H 1 noname 0.0236 70 H34 10.4457 -23.9960 6.3787 H 1 noname 0.0236 71 H35 14.8976 -20.9170 5.9047 H 1 noname 0.0868 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 37 1 7 4 38 1 8 5 7 1 9 5 39 1 10 5 40 1 11 6 8 1 12 6 41 1 13 6 42 1 14 7 8 1 15 7 43 1 16 7 44 1 17 8 9 1 18 9 10 1 19 9 45 1 20 9 46 1 21 10 11 1 22 10 12 1 23 10 13 1 24 11 14 2 25 11 15 1 26 12 47 1 27 12 48 1 28 12 49 1 29 13 50 1 30 13 51 1 31 13 52 1 32 14 16 1 33 14 53 1 34 15 17 2 35 15 54 1 36 16 18 2 37 16 19 1 38 17 18 1 39 17 55 1 40 18 20 1 41 19 21 2 42 19 22 1 43 20 23 1 44 20 56 1 45 21 24 1 46 21 57 1 47 22 25 1 48 22 58 1 49 22 59 1 50 23 26 2 51 23 27 1 52 24 28 1 53 24 60 1 54 24 61 1 55 25 28 1 56 25 62 1 57 25 63 1 58 27 29 2 59 27 30 1 60 28 31 1 61 28 32 1 62 29 33 1 63 30 34 1 64 30 64 1 65 31 65 1 66 31 66 1 67 31 67 1 68 32 68 1 69 32 69 1 70 32 70 1 71 33 34 2 72 33 71 1 73 34 35 1 74 35 36 3 @SUBSTRUCTURE 1 noname 1