@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441154 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 74.0088 -11.1428 1.5350 S.3 1 noname -0.2149 2 C1 73.6967 -12.7308 0.9090 C.2 1 noname 0.0938 3 C2 75.6818 -11.4648 1.2411 C.2 1 noname 0.0089 4 N1 74.7837 -13.4148 0.5231 N.2 1 noname -0.2192 5 N2 72.4776 -13.2948 0.7851 N.3 1 noname 0.0580 6 C3 75.9167 -12.7228 0.7001 C.2 1 noname 0.0321 7 C4 71.2955 -12.7238 1.1172 C.2 1 noname 0.0542 8 C5 77.2477 -13.2507 0.3501 C.3 1 noname 0.0501 9 N3 71.2065 -11.4706 1.6343 N.2 1 noname -0.2394 10 C6 70.1164 -13.4647 0.9032 C.2 1 noname 0.0383 11 C7 77.5536 -14.5288 1.1502 C.3 1 noname -0.0571 12 C8 77.3306 -13.5477 -1.1578 C.3 1 noname -0.0571 13 C9 70.0324 -10.8775 1.9593 C.2 1 noname 0.0022 14 O1 70.2373 -14.7167 0.3682 O.3 1 noname -0.2594 15 C10 68.8823 -12.8716 1.2382 C.2 1 noname 0.0075 16 C11 68.8262 -11.5705 1.7643 C.2 1 noname -0.0100 17 C12 69.1152 -15.5077 -0.0347 C.3 1 noname 0.0786 18 S2 67.2751 -10.8844 2.1374 S.3 1 noname -0.1111 19 C13 69.6062 -16.7287 -0.6966 C.2 1 noname -0.0434 20 C14 67.5211 -9.1403 2.5225 C.3 1 noname 0.0143 21 C15 69.3181 -18.0077 -0.1776 C.2 1 noname -0.0497 22 C16 70.3782 -16.6207 -1.8706 C.2 1 noname -0.0497 23 C17 66.1590 -8.4792 2.7796 C.3 1 noname -0.0501 24 C18 69.7971 -19.1607 -0.8235 C.2 1 noname -0.0585 25 C19 70.8582 -17.7726 -2.5176 C.2 1 noname -0.0585 26 N4 66.2999 -7.0761 2.9716 N.3 1 noname -0.0448 27 C20 70.5681 -19.0436 -1.9935 C.2 1 noname -0.0611 28 C21 66.9639 -6.4711 3.9717 C.2 1 noname -0.0488 29 C22 65.7909 -6.1100 2.1946 C.2 1 noname -0.0715 30 N5 66.8958 -5.1340 3.8477 N.2 1 noname -0.2423 31 C23 66.1708 -4.8959 2.7447 C.2 1 noname 0.0081 32 H1 76.4217 -10.7937 1.4462 H 1 noname 0.0759 33 H2 72.4436 -14.1918 0.4191 H 1 noname 0.1382 34 H3 78.0116 -12.5087 0.5912 H 1 noname 0.0363 35 H4 76.8326 -15.3108 0.9043 H 1 noname 0.0237 36 H5 77.5056 -14.3197 2.2203 H 1 noname 0.0237 37 H6 78.5566 -14.8807 0.9043 H 1 noname 0.0237 38 H7 77.1466 -12.6356 -1.7277 H 1 noname 0.0237 39 H8 76.5915 -14.3016 -1.4357 H 1 noname 0.0237 40 H9 78.3266 -13.9206 -1.4008 H 1 noname 0.0237 41 H10 70.0353 -9.9335 2.3424 H 1 noname 0.0851 42 H11 68.0132 -13.3846 1.0923 H 1 noname 0.0663 43 H12 68.4991 -14.9486 -0.7426 H 1 noname 0.0623 44 H13 68.5111 -15.7557 0.8413 H 1 noname 0.0623 45 H14 68.1480 -9.0482 3.4106 H 1 noname 0.0400 46 H15 68.0081 -8.6502 1.6785 H 1 noname 0.0400 47 H16 68.7610 -18.1026 0.6724 H 1 noname 0.0626 48 H17 70.5951 -15.7006 -2.2556 H 1 noname 0.0626 49 H18 65.5129 -8.6822 1.9226 H 1 noname 0.0481 50 H19 65.7069 -8.9252 3.6666 H 1 noname 0.0481 51 H20 69.5861 -20.0846 -0.4434 H 1 noname 0.0622 52 H21 71.4171 -17.6866 -3.3666 H 1 noname 0.0622 53 H22 70.9160 -19.8806 -2.4625 H 1 noname 0.0622 54 H23 67.4549 -6.9570 4.7238 H 1 noname 0.1015 55 H24 65.2308 -6.2410 1.3516 H 1 noname 0.0808 56 H25 65.9368 -3.9749 2.3737 H 1 noname 0.0853 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 32 1 7 4 6 1 8 5 7 1 9 5 33 1 10 6 8 1 11 7 9 2 12 7 10 1 13 8 11 1 14 8 12 1 15 8 34 1 16 9 13 1 17 10 14 1 18 10 15 2 19 11 35 1 20 11 36 1 21 11 37 1 22 12 38 1 23 12 39 1 24 12 40 1 25 13 16 2 26 13 41 1 27 14 17 1 28 15 16 1 29 15 42 1 30 16 18 1 31 17 19 1 32 17 43 1 33 17 44 1 34 18 20 1 35 19 21 2 36 19 22 1 37 20 23 1 38 20 45 1 39 20 46 1 40 21 24 1 41 21 47 1 42 22 25 2 43 22 48 1 44 23 26 1 45 23 49 1 46 23 50 1 47 24 27 2 48 24 51 1 49 25 27 1 50 25 52 1 51 26 28 1 52 26 29 1 53 27 53 1 54 28 30 2 55 28 54 1 56 29 31 2 57 29 55 1 58 30 31 1 59 31 56 1 @SUBSTRUCTURE 1 noname 1