@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3997 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 2.2494 -0.0899 1.5292 S.3 1 noname -0.0620 2 S2 2.1923 -2.1228 1.9183 S.3 1 noname -0.0620 3 C1 0.5873 0.3581 1.3422 C.2 1 noname -0.0618 4 C2 1.8652 -2.8368 0.3763 C.2 1 noname -0.0618 5 N1 -0.4527 -0.4887 1.4333 N.3 1 noname -0.0420 6 C3 0.1163 1.6432 1.0683 C.2 1 noname 0.0016 7 N2 1.6772 -2.1487 -0.7635 N.3 1 noname -0.0420 8 C4 1.7422 -4.2027 0.1194 C.2 1 noname 0.0016 9 C5 -1.5877 0.1932 1.2264 C.2 1 noname -0.0745 10 C6 -1.2687 1.5303 0.9934 C.2 1 noname -0.0234 11 C7 0.9292 2.8583 0.8874 C.3 1 noname -0.0165 12 C8 1.4301 -3.0147 -1.7565 C.2 1 noname -0.0745 13 C9 1.4631 -4.3077 -1.2395 C.2 1 noname -0.0234 14 C10 1.8662 -5.2997 1.0945 C.3 1 noname -0.0165 15 C11 -2.9187 -0.2496 1.2155 C.2 1 noname -0.0426 16 C12 -2.2718 2.4783 0.7324 C.2 1 noname -0.0386 17 C13 0.7222 3.8584 2.0445 C.3 1 noname 0.0253 18 C14 1.1631 -2.7796 -3.1145 C.2 1 noname -0.0426 19 C15 1.2231 -5.4226 -2.0614 C.2 1 noname -0.0386 20 C16 3.1331 -6.1426 0.8456 C.3 1 noname 0.0253 21 C17 -3.9358 0.6934 0.9605 C.2 1 noname -0.0511 22 C18 -3.6139 2.0464 0.7205 C.2 1 noname -0.0539 23 C19 1.5561 5.0534 1.8775 C.2 1 noname 0.0365 24 C20 0.9250 -3.8895 -3.9504 C.2 1 noname -0.0511 25 C21 0.9540 -5.2006 -3.4274 C.2 1 noname -0.0539 26 C22 3.2380 -7.2376 1.8186 C.2 1 noname 0.0365 27 O1 1.0121 6.1735 1.7515 O.2 1 noname -0.2970 28 N3 2.9001 4.9335 1.8696 N.3 1 noname -0.0826 29 O2 3.3370 -6.9675 3.0367 O.2 1 noname -0.2970 30 N4 3.2260 -8.5175 1.3937 N.3 1 noname -0.0826 31 C23 3.7690 6.0446 1.7206 C.3 1 noname -0.0089 32 C24 3.3170 -9.6195 2.2817 C.3 1 noname -0.0089 33 H1 -0.3907 -1.4397 1.6144 H 1 noname 0.1533 34 H2 1.7071 -1.1836 -0.8505 H 1 noname 0.1533 35 H3 1.9842 2.5813 0.8435 H 1 noname 0.0322 36 H4 0.6562 3.3293 -0.0594 H 1 noname 0.0322 37 H5 1.9141 -4.8826 2.1036 H 1 noname 0.0322 38 H6 0.9801 -5.9337 1.0265 H 1 noname 0.0322 39 H7 -3.1458 -1.2296 1.3865 H 1 noname 0.0642 40 H8 -2.0389 3.4564 0.5554 H 1 noname 0.0629 41 H9 -0.3248 4.1615 2.0845 H 1 noname 0.0364 42 H10 0.9841 3.3814 2.9905 H 1 noname 0.0364 43 H11 1.1390 -1.8295 -3.4864 H 1 noname 0.0642 44 H12 1.2380 -6.3695 -1.6814 H 1 noname 0.0629 45 H13 3.1071 -6.5586 -0.1623 H 1 noname 0.0364 46 H14 4.0161 -5.5096 0.9416 H 1 noname 0.0364 47 H15 -4.9109 0.3944 0.9486 H 1 noname 0.0623 48 H16 -4.3600 2.7184 0.5355 H 1 noname 0.0622 49 H17 0.7270 -3.7434 -4.9403 H 1 noname 0.0623 50 H18 0.7769 -5.9945 -4.0433 H 1 noname 0.0622 51 H19 3.2860 4.0495 1.9716 H 1 noname 0.1306 52 H20 3.1489 -8.6904 0.4437 H 1 noname 0.1306 53 H21 4.8009 5.6957 1.7427 H 1 noname 0.0396 54 H22 3.5800 6.5416 0.7676 H 1 noname 0.0396 55 H23 3.6130 6.7526 2.5367 H 1 noname 0.0396 56 H24 3.2869 -10.5455 1.7067 H 1 noname 0.0396 57 H25 4.2539 -9.5755 2.8388 H 1 noname 0.0396 58 H26 2.4789 -9.6075 2.9808 H 1 noname 0.0396 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 33 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 34 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 35 1 21 11 36 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 37 1 27 14 38 1 28 15 21 2 29 15 39 1 30 16 22 2 31 16 40 1 32 17 23 1 33 17 41 1 34 17 42 1 35 18 24 2 36 18 43 1 37 19 25 2 38 19 44 1 39 20 26 1 40 20 45 1 41 20 46 1 42 21 22 1 43 21 47 1 44 22 48 1 45 23 27 2 46 23 28 1 47 24 25 1 48 24 49 1 49 25 50 1 50 26 29 2 51 26 30 1 52 28 31 1 53 28 51 1 54 30 32 1 55 30 52 1 56 31 53 1 57 31 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 32 58 1 @SUBSTRUCTURE 1 noname 1