@MOLECULE DB01130 71 74 1 SMALL USER_CHARGES @ATOM 1 O1 1.5581 3.0223 1.8444 O.2 1 noname -0.3034 2 C1 1.8266 2.0108 1.1609 C.2 1 noname 0.0640 3 C2 1.5682 1.9242 -0.2706 C.2 1 noname 0.0214 4 C3 2.4255 0.8111 1.7186 C.2 1 noname 0.0163 5 C4 1.8188 0.8302 -1.0166 C.2 1 noname -0.0294 6 C5 2.6922 -0.2894 0.9884 C.2 1 noname -0.0395 7 C6 2.4129 -0.4119 -0.4436 C.3 1 noname 0.0127 8 C7 1.5641 0.9452 -2.4524 C.3 1 noname -0.0304 9 C8 3.7527 -0.7133 -1.1951 C.3 1 noname 0.0005 10 C9 1.4803 -1.6372 -0.5621 C.3 1 noname -0.0519 11 C10 2.8693 0.7191 -3.2697 C.3 1 noname -0.0459 12 C11 4.7127 -1.8877 -0.8390 C.3 1 noname 0.0590 13 C12 3.9886 -0.1865 -2.6670 C.3 1 noname -0.0312 14 O2 4.3966 -2.9859 -1.6895 O.3 1 noname -0.3926 15 C13 6.2109 -1.4023 -0.9844 C.3 1 noname -0.0177 16 C14 5.3813 0.5242 -2.5372 C.3 1 noname -0.0293 17 C15 6.5527 -0.3879 -2.1445 C.3 1 noname 0.0101 18 C16 6.0199 1.4786 -3.5696 C.3 1 noname -0.0463 19 C17 7.4921 0.7691 -1.7079 C.3 1 noname 0.1464 20 C18 7.0116 -1.0886 -3.4249 C.3 1 noname -0.0560 21 C19 7.3127 1.8645 -2.7991 C.3 1 noname -0.0150 22 O3 7.0652 1.2772 -0.4525 O.3 1 noname -0.1589 23 C20 8.8806 0.3430 -1.5590 C.2 1 noname 0.1756 24 C21 7.7367 2.2947 0.1275 C.2 1 noname 0.1426 25 O4 9.1750 -0.5520 -0.7375 O.2 1 noname -0.2774 26 C22 9.9251 0.9622 -2.3697 C.3 1 noname 0.1179 27 O5 7.3610 2.7419 1.2326 O.2 1 noname -0.2087 28 O6 8.8139 2.8291 -0.4861 O.3 1 noname -0.1691 29 O7 10.5633 -0.0312 -3.1586 O.3 1 noname -0.2014 30 C23 9.5202 3.8994 0.1240 C.3 1 noname 0.0560 31 C24 11.5680 0.3117 -3.9925 C.2 1 noname 0.1420 32 C25 10.6887 4.3155 -0.7717 C.3 1 noname -0.0408 33 O8 12.1298 -0.5628 -4.6870 O.2 1 noname -0.2538 34 C26 11.9985 1.7038 -4.0832 C.3 1 noname 0.0308 35 C27 13.4728 1.8085 -3.6878 C.3 1 noname -0.0560 36 H1 1.1480 2.7558 -0.8363 H 1 noname 0.0663 37 H2 2.6970 0.7299 2.7711 H 1 noname 0.0660 38 H3 3.1425 -1.0958 1.5672 H 1 noname 0.0586 39 H4 0.8818 0.1292 -2.6903 H 1 noname 0.0313 40 H5 1.2535 1.9783 -2.6081 H 1 noname 0.0313 41 H6 4.0527 0.0085 -0.4354 H 1 noname 0.0344 42 H7 1.2131 -1.9882 0.4346 H 1 noname 0.0242 43 H8 0.5766 -1.3550 -1.1023 H 1 noname 0.0242 44 H9 1.9929 -2.4331 -1.1023 H 1 noname 0.0242 45 H10 2.5443 0.1977 -4.1701 H 1 noname 0.0273 46 H11 3.3220 1.7077 -3.3458 H 1 noname 0.0273 47 H12 4.5492 -2.3011 0.1562 H 1 noname 0.0603 48 H13 3.9610 -0.9896 -3.4035 H 1 noname 0.0310 49 H14 4.1761 -3.7519 -1.1545 H 1 noname 0.2104 50 H15 6.4202 -0.8564 -0.0645 H 1 noname 0.0300 51 H16 6.7763 -2.3028 -1.2244 H 1 noname 0.0300 52 H17 4.9685 1.1858 -1.7756 H 1 noname 0.0312 53 H18 6.2941 0.9047 -4.4548 H 1 noname 0.0271 54 H19 5.3893 2.3624 -3.6668 H 1 noname 0.0271 55 H20 6.9618 -2.1686 -3.2858 H 1 noname 0.0237 56 H21 6.3622 -0.7983 -4.2507 H 1 noname 0.0237 57 H22 8.0378 -0.7983 -3.6501 H 1 noname 0.0237 58 H23 8.1481 1.7781 -3.4939 H 1 noname 0.0301 59 H24 7.1227 2.8094 -2.2900 H 1 noname 0.0301 60 H25 9.4335 1.6387 -3.0687 H 1 noname 0.0657 61 H26 10.6831 1.3425 -1.6849 H 1 noname 0.0657 62 H27 8.8137 4.7285 0.1642 H 1 noname 0.0570 63 H28 9.9312 3.4884 1.0461 H 1 noname 0.0570 64 H29 11.5330 4.6161 -0.1513 H 1 noname 0.0254 65 H30 10.9814 3.4750 -1.4010 H 1 noname 0.0254 66 H31 10.3843 5.1518 -1.4010 H 1 noname 0.0254 67 H32 11.9202 1.9738 -5.1363 H 1 noname 0.0369 68 H33 11.4182 2.2463 -3.3369 H 1 noname 0.0369 69 H34 13.5580 1.8146 -2.6011 H 1 noname 0.0236 70 H35 14.0185 0.9551 -4.0902 H 1 noname 0.0236 71 H36 13.8923 2.7305 -4.0902 H 1 noname 0.0236 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 2 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 13 11 1 15 12 14 1 16 12 15 1 17 13 16 1 18 15 17 1 19 16 18 1 20 16 17 1 21 17 19 1 22 17 20 1 23 18 21 1 24 19 22 1 25 19 23 1 26 19 21 1 27 22 24 1 28 23 25 2 29 23 26 1 30 24 27 2 31 24 28 1 32 26 29 1 33 28 30 1 34 29 31 1 35 30 32 1 36 31 33 2 37 31 34 1 38 34 35 1 39 3 36 1 40 4 37 1 41 6 38 1 42 8 39 1 43 8 40 1 44 9 41 1 45 10 42 1 46 10 43 1 47 10 44 1 48 11 45 1 49 11 46 1 50 12 47 1 51 13 48 1 52 14 49 1 53 15 50 1 54 15 51 1 55 16 52 1 56 18 53 1 57 18 54 1 58 20 55 1 59 20 56 1 60 20 57 1 61 21 58 1 62 21 59 1 63 26 60 1 64 26 61 1 65 30 62 1 66 30 63 1 67 32 64 1 68 32 65 1 69 32 66 1 70 34 67 1 71 34 68 1 72 35 69 1 73 35 70 1 74 35 71 1 @SUBSTRUCTURE 1 noname 1