@MOLECULE DB07400 63 64 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2758 1.1788 2.2485 O.2 1 noname -0.2527 2 C1 -1.3585 0.1544 2.9601 C.2 1 noname 0.0499 3 O2 -0.4600 -0.8426 2.8149 O.3 1 noname -0.2009 4 N1 -2.4411 0.0347 3.9615 N.3 1 noname -0.0300 5 C2 0.1421 -1.0773 1.5505 C.3 1 noname 0.0549 6 C3 -2.3624 -1.2561 4.7016 C.3 1 noname 0.0943 7 C4 1.1138 -2.2542 1.6588 C.3 1 noname -0.0409 8 C5 -2.2640 -1.0385 6.2027 C.2 1 noname 0.0544 9 C6 -3.5908 -2.1570 4.3463 C.3 1 noname -0.0034 10 O3 -3.1106 -1.6107 6.9469 O.2 1 noname -0.2883 11 N2 -1.2868 -0.2780 6.8400 N.3 1 noname -0.0559 12 C7 -3.8055 -2.5108 2.9550 C.2 1 noname -0.0541 13 C8 -1.2068 0.1092 8.2099 C.3 1 noname 0.0919 14 C9 -0.1548 0.3120 6.2196 C.3 1 noname 0.0067 15 C10 -3.2457 -3.7455 2.4726 C.2 1 noname -0.0567 16 C11 -4.5560 -1.6185 2.1088 C.2 1 noname -0.0567 17 C12 -2.2460 -0.2341 9.1697 C.2 1 noname 0.0650 18 C13 -0.9243 1.6023 8.1304 C.3 1 noname -0.0273 19 C14 -0.1257 1.7159 6.8216 C.3 1 noname -0.0379 20 C15 -3.3785 -4.0591 1.0900 C.2 1 noname -0.0604 21 C16 -4.6822 -1.9351 0.7251 C.2 1 noname -0.0604 22 O4 -3.4193 0.0981 9.1108 O.2 1 noname -0.2831 23 N3 -1.8803 -0.9860 10.2168 N.3 1 noname -0.0637 24 C17 -4.0798 -3.1411 0.2326 C.2 1 noname -0.0616 25 N4 -2.7887 -1.3389 11.1394 N.3 1 noname -0.2107 26 C18 -3.4055 -2.6076 10.7557 C.3 1 noname 0.0106 27 C19 -4.4412 -3.0099 11.8076 C.3 1 noname -0.0380 28 C20 -5.0868 -4.3376 11.4060 C.3 1 noname -0.0396 29 C21 -6.1225 -4.7399 12.4579 C.3 1 noname -0.0076 30 N5 -6.7393 -6.0086 12.0741 N.3 1 noname -0.3304 31 H1 -3.1435 0.7430 4.1195 H 1 noname 0.1343 32 H2 -0.6736 -1.3726 0.8904 H 1 noname 0.0570 33 H3 0.7214 -0.1800 1.3332 H 1 noname 0.0570 34 H4 -1.4295 -1.7249 4.3886 H 1 noname 0.0570 35 H5 1.2982 -2.4775 2.7096 H 1 noname 0.0254 36 H6 0.6814 -3.1283 1.1720 H 1 noname 0.0254 37 H7 2.0540 -1.9950 1.1720 H 1 noname 0.0254 38 H8 -3.4149 -3.1205 4.8247 H 1 noname 0.0337 39 H9 -4.4800 -1.5784 4.5969 H 1 noname 0.0337 40 H10 -0.4675 -0.5647 8.6427 H 1 noname 0.0569 41 H11 0.7204 -0.2420 6.5591 H 1 noname 0.0436 42 H12 -0.3754 0.3831 5.1545 H 1 noname 0.0436 43 H13 -2.7295 -4.4322 3.1435 H 1 noname 0.0625 44 H14 -5.0210 -0.7177 2.5092 H 1 noname 0.0625 45 H15 -1.8743 2.1206 8.0004 H 1 noname 0.0288 46 H16 -0.2675 1.8676 8.9589 H 1 noname 0.0288 47 H17 0.9086 1.9429 7.0802 H 1 noname 0.0280 48 H18 -0.6768 2.3746 6.1504 H 1 noname 0.0280 49 H19 -2.9524 -4.9820 0.6965 H 1 noname 0.0622 50 H20 -5.2283 -1.2688 0.0574 H 1 noname 0.0622 51 H21 -0.9206 -1.2866 10.3106 H 1 noname 0.1505 52 H22 -4.1577 -3.3678 -0.8307 H 1 noname 0.0622 53 H23 -2.9703 -0.7685 11.9529 H 1 noname 0.1416 54 H24 -3.9399 -2.4125 9.8259 H 1 noname 0.0442 55 H25 -2.6070 -3.3491 10.7801 H 1 noname 0.0442 56 H26 -3.8951 -3.1927 12.7330 H 1 noname 0.0280 57 H27 -5.2280 -2.2561 11.7788 H 1 noname 0.0280 58 H28 -5.6329 -4.1548 10.4805 H 1 noname 0.0280 59 H29 -4.3000 -5.0914 11.4347 H 1 noname 0.0280 60 H30 -5.5881 -4.9350 13.3876 H 1 noname 0.0425 61 H31 -6.9210 -3.9984 12.4335 H 1 noname 0.0425 62 H32 -7.7390 -6.0644 11.9416 H 1 noname 0.1184 63 H33 -6.1657 -6.8293 11.9416 H 1 noname 0.1184 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 4 1 6 5 7 1 7 6 8 1 8 6 9 1 9 8 10 2 10 8 11 1 11 9 12 1 12 11 13 1 13 11 14 1 14 12 15 2 15 12 16 1 16 13 17 1 17 13 18 1 18 14 19 1 19 15 20 1 20 16 21 2 21 17 22 2 22 17 23 1 23 18 19 1 24 20 24 2 25 21 24 1 26 23 25 1 27 25 26 1 28 26 27 1 29 27 28 1 30 28 29 1 31 29 30 1 32 4 31 1 33 5 32 1 34 5 33 1 35 6 34 1 36 7 35 1 37 7 36 1 38 7 37 1 39 9 38 1 40 9 39 1 41 13 40 1 42 14 41 1 43 14 42 1 44 15 43 1 45 16 44 1 46 18 45 1 47 18 46 1 48 19 47 1 49 19 48 1 50 20 49 1 51 21 50 1 52 23 51 1 53 24 52 1 54 25 53 1 55 26 54 1 56 26 55 1 57 27 56 1 58 27 57 1 59 28 58 1 60 28 59 1 61 29 60 1 62 29 61 1 63 30 62 1 64 30 63 1 @SUBSTRUCTURE 1 noname 1