@MOLECULE DB00975 76 79 1 SMALL USER_CHARGES @ATOM 1 O1 -11.4351 2.0957 3.4036 O.3 1 noname -0.3949 2 C1 -10.8682 3.3845 3.5880 C.3 1 noname 0.0564 3 C2 -11.1309 3.8572 5.0193 C.3 1 noname 0.0293 4 N1 -10.5679 5.1369 5.2024 N.3 1 noname -0.0557 5 C3 -9.2467 5.0787 4.9866 C.2 1 noname 0.0913 6 C4 -10.8100 5.5725 6.5214 C.3 1 noname 0.0293 7 N2 -8.3697 4.8108 5.9948 N.2 1 noname -0.2299 8 N3 -8.7166 5.2840 3.7511 N.2 1 noname -0.2488 9 C5 -10.1991 6.9611 6.7201 C.3 1 noname 0.0564 10 C6 -7.0137 4.7140 5.8311 C.2 1 noname 0.0809 11 C7 -7.3766 5.2146 3.5045 C.2 1 noname 0.0097 12 O2 -10.4429 7.3998 8.0484 O.3 1 noname -0.3949 13 N4 -6.2480 4.4760 6.9489 N.3 1 noname -0.0814 14 C8 -6.4616 4.8857 4.5361 C.2 1 noname 0.0097 15 C9 -6.7717 5.4519 2.2538 C.2 1 noname 0.0809 16 C10 -5.1565 5.3615 7.3260 C.3 1 noname 0.0046 17 C11 -6.6162 3.3857 7.8211 C.3 1 noname 0.0046 18 N5 -5.1235 4.7563 4.2736 N.2 1 noname -0.2488 19 N6 -5.4299 5.3396 2.0595 N.2 1 noname -0.2299 20 N7 -7.4812 5.7164 1.1515 N.3 1 noname -0.0814 21 C12 -5.1117 5.7531 8.8380 C.3 1 noname -0.0399 22 C13 -7.1069 3.9651 9.1766 C.3 1 noname -0.0399 23 C14 -4.5826 4.9765 3.0484 C.2 1 noname 0.0913 24 C15 -7.8316 7.0886 0.7871 C.3 1 noname 0.0046 25 C16 -7.6013 4.5817 0.2612 C.3 1 noname 0.0046 26 C17 -6.2061 5.1058 9.7486 C.3 1 noname -0.0508 27 N8 -3.2678 4.8403 2.8289 N.3 1 noname -0.0557 28 C18 -7.8415 7.3125 -0.7708 C.3 1 noname -0.0399 29 C19 -6.7473 4.9311 -0.9847 C.3 1 noname -0.0399 30 C20 -2.6220 6.0716 3.0633 C.3 1 noname 0.0293 31 C21 -2.7448 3.8621 3.6994 C.3 1 noname 0.0293 32 C22 -7.0251 6.3172 -1.6334 C.3 1 noname -0.0508 33 C23 -3.1895 7.1331 2.1187 C.3 1 noname 0.0564 34 C24 -3.4455 2.5260 3.4450 C.3 1 noname 0.0564 35 O3 -2.5392 8.3731 2.3548 O.3 1 noname -0.3949 36 O4 -2.9188 1.5409 4.3217 O.3 1 noname -0.3949 37 H1 -11.6102 1.6977 4.2595 H 1 noname 0.2100 38 H2 -9.7932 3.2490 3.4691 H 1 noname 0.0577 39 H3 -11.4129 4.0416 2.9101 H 1 noname 0.0577 40 H4 -12.2054 3.9948 5.1398 H 1 noname 0.0459 41 H5 -10.5857 3.2022 5.6989 H 1 noname 0.0459 42 H6 -11.8933 5.6633 6.6009 H 1 noname 0.0459 43 H7 -10.2735 4.8708 7.1600 H 1 noname 0.0459 44 H8 -9.1161 6.8684 6.6386 H 1 noname 0.0577 45 H9 -10.7359 7.6609 6.0796 H 1 noname 0.0577 46 H10 -10.5483 6.6379 8.6228 H 1 noname 0.2100 47 H11 -4.2584 4.7784 7.1222 H 1 noname 0.0435 48 H12 -5.3508 6.2766 6.7666 H 1 noname 0.0435 49 H13 -7.4606 2.8951 7.3369 H 1 noname 0.0435 50 H14 -5.6952 2.8318 8.0031 H 1 noname 0.0435 51 H15 -4.1623 5.3660 9.2079 H 1 noname 0.0280 52 H16 -5.3108 6.8244 8.8643 H 1 noname 0.0280 53 H17 -8.0729 4.4248 8.9675 H 1 noname 0.0280 54 H18 -7.0370 3.1441 9.8901 H 1 noname 0.0280 55 H19 -8.8537 7.2181 1.1430 H 1 noname 0.0435 56 H20 -7.0290 7.6992 1.2005 H 1 noname 0.0435 57 H21 -7.1405 3.7372 0.7735 H 1 noname 0.0435 58 H22 -8.6486 4.5327 -0.0371 H 1 noname 0.0435 59 H23 -5.6474 4.6344 10.5572 H 1 noname 0.0267 60 H24 -6.8987 5.9188 9.9664 H 1 noname 0.0267 61 H25 -8.8765 7.1635 -1.0787 H 1 noname 0.0280 62 H26 -7.3596 8.2774 -0.9283 H 1 noname 0.0280 63 H27 -5.7196 4.9798 -0.6247 H 1 noname 0.0280 64 H28 -7.0260 4.1962 -1.7399 H 1 noname 0.0280 65 H29 -2.8884 6.3474 4.0836 H 1 noname 0.0459 66 H30 -1.5778 5.9047 2.7988 H 1 noname 0.0459 67 H31 -1.6973 3.7555 3.4175 H 1 noname 0.0459 68 H32 -3.0078 4.1982 4.7024 H 1 noname 0.0459 69 H33 -7.6478 6.1117 -2.5040 H 1 noname 0.0267 70 H34 -6.0467 6.7806 -1.7603 H 1 noname 0.0267 71 H35 -2.9234 6.8546 1.0991 H 1 noname 0.0577 72 H36 -4.2339 7.2973 2.3839 H 1 noname 0.0577 73 H37 -4.4930 2.6352 3.7260 H 1 noname 0.0577 74 H38 -3.1824 2.1925 2.4412 H 1 noname 0.0577 75 H39 -2.4625 8.5193 3.3005 H 1 noname 0.2100 76 H40 -3.0636 1.8116 5.2312 H 1 noname 0.2100 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 5 8 2 8 6 9 1 9 7 10 2 10 8 11 1 11 9 12 1 12 10 13 1 13 10 14 1 14 11 15 2 15 11 14 1 16 13 16 1 17 13 17 1 18 14 18 2 19 15 19 1 20 15 20 1 21 16 21 1 22 17 22 1 23 18 23 1 24 19 23 2 25 20 24 1 26 20 25 1 27 21 26 1 28 22 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 27 30 1 33 27 31 1 34 28 32 1 35 29 32 1 36 30 33 1 37 31 34 1 38 33 35 1 39 34 36 1 40 1 37 1 41 2 38 1 42 2 39 1 43 3 40 1 44 3 41 1 45 6 42 1 46 6 43 1 47 9 44 1 48 9 45 1 49 12 46 1 50 16 47 1 51 16 48 1 52 17 49 1 53 17 50 1 54 21 51 1 55 21 52 1 56 22 53 1 57 22 54 1 58 24 55 1 59 24 56 1 60 25 57 1 61 25 58 1 62 26 59 1 63 26 60 1 64 28 61 1 65 28 62 1 66 29 63 1 67 29 64 1 68 30 65 1 69 30 66 1 70 31 67 1 71 31 68 1 72 32 69 1 73 32 70 1 74 33 71 1 75 33 72 1 76 34 73 1 77 34 74 1 78 35 75 1 79 36 76 1 @SUBSTRUCTURE 1 noname 1