@MOLECULE DB04703 77 81 1 SMALL USER_CHARGES @ATOM 1 O1 -7.2209 -4.5724 14.4119 O.2 1 noname -0.2910 2 C1 -7.5476 -3.5267 13.8100 C.2 1 noname 0.1156 3 C2 -6.5854 -2.6445 13.1145 C.2 1 noname 0.0219 4 C3 -9.0084 -3.0099 13.7099 C.3 1 noname 0.0421 5 C4 -6.7918 -1.2221 13.2107 C.2 1 noname 0.0549 6 C5 -5.5238 -3.2157 12.3699 C.2 1 noname 0.0535 7 C6 -9.1203 -1.4439 13.7908 C.3 1 noname 0.0966 8 O2 -7.8624 -0.7117 13.9188 O.3 1 noname -0.2587 9 C7 -5.9374 -0.3325 12.5330 C.2 1 noname -0.0001 10 O3 -5.3282 -4.5506 12.3229 O.3 1 noname -0.2755 11 C8 -4.6788 -2.3155 11.6779 C.2 1 noname -0.0012 12 C9 -9.9944 -0.8722 12.7396 C.2 1 noname -0.0449 13 C10 -4.9130 -0.9025 11.7252 C.2 1 noname 0.0352 14 C11 -11.1971 -0.2327 13.1934 C.2 1 noname -0.0116 15 C12 -9.6746 -0.9322 11.3293 C.2 1 noname -0.0517 16 O4 -4.1597 -0.0902 10.9136 O.3 1 noname -0.2471 17 C13 -12.0979 0.3426 12.2493 C.2 1 noname 0.0271 18 C14 -10.5738 -0.3616 10.3787 C.2 1 noname -0.0193 19 C15 -4.8180 0.2861 9.6726 C.3 1 noname 0.1922 20 O5 -13.2339 0.9465 12.6581 O.3 1 noname -0.2756 21 C16 -11.7685 0.2645 10.8537 C.2 1 noname 0.0241 22 O6 -3.9249 1.2670 9.0428 O.3 1 noname -0.3409 23 C17 -5.1383 -0.9768 8.7872 C.3 1 noname 0.1338 24 O7 -12.6199 0.8032 9.9551 O.3 1 noname -0.2676 25 C18 -3.9836 1.3400 7.5891 C.3 1 noname 0.1128 26 O8 -6.3222 -0.7094 8.0377 O.3 1 noname -0.3849 27 C19 -3.9435 -1.2584 7.8389 C.3 1 noname 0.1134 28 C20 -13.5657 -0.1766 9.5527 C.3 1 noname 0.0424 29 C21 -3.6190 -0.0275 6.9395 C.3 1 noname 0.1112 30 C22 -3.0091 2.3164 6.9567 C.3 1 noname 0.0790 31 O9 -2.7749 -1.5814 8.5966 O.3 1 noname -0.3873 32 O10 -4.3462 -0.1409 5.7265 O.3 1 noname -0.3874 33 O11 -2.9943 3.5741 7.6308 O.3 1 noname -0.3470 34 C23 -1.7951 4.3154 7.3224 C.3 1 noname 0.1863 35 O12 -2.1043 5.7292 7.5810 O.3 1 noname -0.3440 36 C24 -0.5013 3.7438 8.0358 C.3 1 noname 0.1333 37 C25 -1.1122 6.6268 8.1389 C.3 1 noname 0.0866 38 O13 0.6340 3.9778 7.2156 O.3 1 noname -0.3849 39 C26 -0.3118 4.4520 9.3878 C.3 1 noname 0.1133 40 C27 -0.2192 5.9986 9.2613 C.3 1 noname 0.1087 41 C28 -0.2201 7.1617 7.0169 C.3 1 noname -0.0359 42 O14 0.8593 3.9579 10.0209 O.3 1 noname -0.3873 43 O15 -0.5382 6.5955 10.5096 O.3 1 noname -0.3875 44 H1 -9.3525 -3.2883 12.7138 H 1 noname 0.0381 45 H2 -9.5198 -3.3972 14.5912 H 1 noname 0.0381 46 H3 -9.5902 -1.1953 14.7424 H 1 noname 0.0665 47 H4 -6.0630 0.7459 12.6292 H 1 noname 0.0678 48 H5 -5.2773 -4.8982 13.2164 H 1 noname 0.2182 49 H6 -3.8416 -2.7132 11.1043 H 1 noname 0.0677 50 H7 -11.4270 -0.1838 14.2577 H 1 noname 0.0654 51 H8 -8.7566 -1.4071 10.9832 H 1 noname 0.0627 52 H9 -10.3526 -0.4032 9.3122 H 1 noname 0.0651 53 H10 -5.7612 0.7905 9.8824 H 1 noname 0.0956 54 H11 -13.2612 0.9611 13.6176 H 1 noname 0.2183 55 H12 -5.3748 -1.8685 9.3677 H 1 noname 0.0682 56 H13 -5.0111 1.6812 7.4628 H 1 noname 0.0657 57 H14 -7.0516 -0.5446 8.6396 H 1 noname 0.2108 58 H15 -4.1651 -2.1417 7.2398 H 1 noname 0.0658 59 H16 -14.0099 -0.6368 10.4353 H 1 noname 0.0535 60 H17 -14.3469 0.2956 8.9570 H 1 noname 0.0535 61 H18 -13.0662 -0.9406 8.9570 H 1 noname 0.0535 62 H19 -2.5586 -0.0448 6.6881 H 1 noname 0.0657 63 H20 -2.0072 1.9096 7.0940 H 1 noname 0.0596 64 H21 -3.3752 2.5367 5.9539 H 1 noname 0.0596 65 H22 -2.9757 -1.5259 9.5337 H 1 noname 0.2106 66 H23 -4.4730 -1.0687 5.5150 H 1 noname 0.2106 67 H24 -1.6153 4.2310 6.2506 H 1 noname 0.0951 68 H25 -0.5236 2.6618 8.1657 H 1 noname 0.0682 69 H26 -1.7359 7.4059 8.5773 H 1 noname 0.0629 70 H27 1.4018 4.1360 7.7696 H 1 noname 0.2108 71 H28 -1.1424 4.1857 10.0414 H 1 noname 0.0658 72 H29 0.8209 6.2548 9.0600 H 1 noname 0.0656 73 H30 0.2154 6.3259 6.4693 H 1 noname 0.0258 74 H31 -0.8166 7.7701 6.3372 H 1 noname 0.0258 75 H32 0.5766 7.7701 7.4450 H 1 noname 0.0258 76 H33 0.7514 4.0034 10.9737 H 1 noname 0.2106 77 H34 -0.7043 5.9088 11.1595 H 1 noname 0.2106 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 2 11 7 12 1 12 7 8 1 13 9 13 2 14 11 13 1 15 12 14 2 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 2 20 19 16 1 21 17 20 1 22 17 21 2 23 18 21 1 24 19 22 1 25 19 23 1 26 21 24 1 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 25 30 1 33 27 31 1 34 27 29 1 35 29 32 1 36 30 33 1 37 34 33 1 38 34 35 1 39 34 36 1 40 35 37 1 41 36 38 1 42 36 39 1 43 37 40 1 44 37 41 1 45 39 42 1 46 39 40 1 47 40 43 1 48 4 44 1 49 4 45 1 50 7 46 1 51 9 47 1 52 10 48 1 53 11 49 1 54 14 50 1 55 15 51 1 56 18 52 1 57 19 53 1 58 20 54 1 59 23 55 1 60 25 56 1 61 26 57 1 62 27 58 1 63 28 59 1 64 28 60 1 65 28 61 1 66 29 62 1 67 30 63 1 68 30 64 1 69 31 65 1 70 32 66 1 71 34 67 1 72 36 68 1 73 37 69 1 74 38 70 1 75 39 71 1 76 40 72 1 77 41 73 1 78 41 74 1 79 41 75 1 80 42 76 1 81 43 77 1 @SUBSTRUCTURE 1 noname 1