@MOLECULE 73425459 94 100 1 SMALL USER_CHARGES @ATOM 1 O1 -3.9498 -2.4852 -2.2247 O.3 1 noname -0.2058 2 O2 0.8478 2.7359 -2.9753 O.3 1 noname -0.2578 3 O3 -11.8020 -3.2273 -1.6050 O.3 1 noname -0.2578 4 O4 -5.9465 -3.4499 -2.0462 O.2 1 noname -0.2528 5 O5 -1.3987 3.6313 -4.5218 O.3 1 noname -0.2668 6 O6 -9.5650 -3.8127 0.0640 O.3 1 noname -0.2668 7 O7 2.2763 1.5925 0.9230 O.3 1 noname -0.3955 8 O8 -13.7015 0.0286 -3.7709 O.3 1 noname -0.3955 9 O9 1.3730 -2.0134 -5.0711 O.3 1 noname -0.2672 10 O10 -15.2042 -6.7507 -3.1131 O.3 1 noname -0.2672 11 O11 4.1344 -2.2183 -5.0889 O.3 1 noname -0.2760 12 O12 -14.7021 -6.7634 -5.8709 O.3 1 noname -0.2760 13 C1 -4.4233 -0.2278 -2.1660 C.3 1 noname -0.0006 14 C2 -5.7135 -0.9920 -1.8150 C.3 1 noname 0.0544 15 C3 -4.2816 1.1387 -1.4421 C.3 1 noname -0.0219 16 C4 -6.9380 -0.5929 -2.6563 C.3 1 noname -0.0152 17 C5 -3.3593 -1.2808 -1.7922 C.3 1 noname 0.0603 18 C6 -5.2696 -2.3932 -2.0448 C.2 1 noname 0.1420 19 C7 -2.9894 1.7568 -1.7757 C.2 1 noname -0.0554 20 C8 0.7194 1.3956 -0.9220 C.3 1 noname 0.0587 21 C9 -11.8344 -1.4613 -3.3683 C.3 1 noname 0.0587 22 C10 -8.1885 -1.2937 -2.2993 C.2 1 noname -0.0552 23 C11 -0.5870 1.7769 -1.4548 C.2 1 noname -0.0117 24 C12 -10.5254 -1.6786 -2.7669 C.2 1 noname -0.0116 25 C13 1.6327 1.9139 -2.0878 C.3 1 noname 0.0986 26 C14 -12.6210 -2.6238 -2.6446 C.3 1 noname 0.0986 27 C15 -1.8650 1.4329 -0.9813 C.2 1 noname -0.0557 28 C16 -9.3199 -1.0334 -3.0985 C.2 1 noname -0.0556 29 C17 -0.4411 2.5043 -2.6362 C.2 1 noname 0.0279 30 C18 -10.5915 -2.6452 -1.7595 C.2 1 noname 0.0279 31 C19 -2.8413 2.5267 -2.9560 C.2 1 noname -0.0211 32 C20 -8.3184 -2.1975 -1.1982 C.2 1 noname -0.0210 33 C21 -1.5578 2.9119 -3.3869 C.2 1 noname 0.0279 34 C22 0.9947 2.0046 0.4711 C.3 1 noname 0.0530 35 C23 -9.4917 -2.9185 -0.9496 C.2 1 noname 0.0280 36 C24 -12.4326 -0.0550 -3.1389 C.3 1 noname 0.0530 37 C25 2.2746 0.8177 -2.8865 C.2 1 noname -0.0452 38 C26 -13.1366 -3.7263 -3.5100 C.2 1 noname -0.0452 39 C27 1.4881 -0.1081 -3.6276 C.2 1 noname -0.0103 40 C28 3.6901 0.6876 -2.9186 C.2 1 noname -0.0513 41 C29 -13.9237 -4.7371 -2.8714 C.2 1 noname -0.0103 42 C30 -12.9038 -3.8103 -4.9135 C.2 1 noname -0.0513 43 C31 2.1202 -1.1303 -4.3683 C.2 1 noname 0.0269 44 C32 -14.4564 -5.7672 -3.6618 C.2 1 noname 0.0269 45 C33 4.3263 -0.3304 -3.6570 C.2 1 noname -0.0205 46 C34 -13.4508 -4.8302 -5.6960 C.2 1 noname -0.0205 47 C35 3.5280 -1.2374 -4.3797 C.2 1 noname 0.0243 48 C36 -14.2236 -5.8017 -5.0572 C.2 1 noname 0.0243 49 C37 -1.2797 2.7494 -5.6284 C.3 1 noname 0.0424 50 C38 -9.2183 -5.1029 -0.4171 C.3 1 noname 0.0424 51 C39 1.1638 -1.5164 -6.3847 C.3 1 noname 0.0424 52 C40 -14.3606 -7.8225 -2.7182 C.3 1 noname 0.0424 53 H1 -4.3434 -0.0659 -3.2458 H 1 noname 0.0338 54 H2 -5.9555 -0.8340 -0.7592 H 1 noname 0.0416 55 H3 -5.0912 1.7995 -1.7519 H 1 noname 0.0320 56 H4 -4.3332 0.9136 -0.3769 H 1 noname 0.0320 57 H5 -7.0920 0.4839 -2.5857 H 1 noname 0.0324 58 H6 -6.7470 -0.7500 -3.7179 H 1 noname 0.0324 59 H7 -3.2365 -1.3047 -0.7094 H 1 noname 0.0576 60 H8 -2.3852 -1.0904 -2.2427 H 1 noname 0.0576 61 H9 0.7746 0.3081 -0.8180 H 1 noname 0.0407 62 H10 -11.7093 -1.5257 -4.4315 H 1 noname 0.0407 63 H11 2.4072 2.5875 -1.7073 H 1 noname 0.0667 64 H12 -13.4918 -2.2302 -2.0783 H 1 noname 0.0667 65 H13 -1.9600 0.9057 -0.1064 H 1 noname 0.0629 66 H14 -9.3050 -0.3779 -3.8984 H 1 noname 0.0629 67 H15 -3.6560 2.7863 -3.5214 H 1 noname 0.0654 68 H16 -7.5645 -2.3731 -0.5527 H 1 noname 0.0654 69 H17 0.2346 1.6630 1.1737 H 1 noname 0.0570 70 H18 0.9654 3.0922 0.4045 H 1 noname 0.0570 71 H19 -12.5471 0.1211 -2.0693 H 1 noname 0.0570 72 H20 -11.7660 0.6967 -3.5616 H 1 noname 0.0570 73 H21 0.4706 -0.0470 -3.6333 H 1 noname 0.0654 74 H22 4.2815 1.3387 -2.3984 H 1 noname 0.0627 75 H23 -14.1146 -4.7309 -1.8412 H 1 noname 0.0654 76 H24 -12.3379 -3.1551 -5.4258 H 1 noname 0.0627 77 H25 2.4509 1.9788 1.8066 H 1 noname 0.2100 78 H26 -14.0808 0.9204 -3.6254 H 1 noname 0.2100 79 H27 5.3432 -0.4083 -3.6676 H 1 noname 0.0651 80 H28 -13.2906 -4.8640 -6.7028 H 1 noname 0.0651 81 H29 -1.1516 3.3289 -6.5427 H 1 noname 0.0535 82 H30 -2.1809 2.1413 -5.7070 H 1 noname 0.0535 83 H31 -0.4153 2.1011 -5.4850 H 1 noname 0.0535 84 H32 -9.2773 -5.8230 0.3990 H 1 noname 0.0535 85 H33 -9.9092 -5.3933 -1.2086 H 1 noname 0.0535 86 H34 -8.2022 -5.0828 -0.8111 H 1 noname 0.0535 87 H35 5.1060 -2.1437 -4.9849 H 1 noname 0.2183 88 H36 -15.2193 -7.4087 -5.3450 H 1 noname 0.2183 89 H37 0.5621 -2.2276 -6.9506 H 1 noname 0.0535 90 H38 0.6430 -0.5603 -6.3327 H 1 noname 0.0535 91 H39 2.1256 -1.3799 -6.8790 H 1 noname 0.0535 92 H40 -14.9635 -8.6155 -2.2758 H 1 noname 0.0535 93 H41 -13.8334 -8.2101 -3.5899 H 1 noname 0.0535 94 H42 -13.6372 -7.4645 -1.9857 H 1 noname 0.0535 @BOND 1 1 17 1 2 1 18 1 3 2 25 1 4 2 29 1 5 3 26 1 6 3 30 1 7 4 18 2 8 5 33 1 9 5 49 1 10 6 35 1 11 6 50 1 12 7 34 1 13 7 77 1 14 8 36 1 15 8 78 1 16 9 43 1 17 9 51 1 18 10 44 1 19 10 52 1 20 11 47 1 21 11 87 1 22 12 48 1 23 12 88 1 24 13 14 1 25 13 15 1 26 13 17 1 27 13 53 1 28 14 16 1 29 14 18 1 30 14 54 1 31 15 19 1 32 15 55 1 33 15 56 1 34 16 22 1 35 16 57 1 36 16 58 1 37 17 59 1 38 17 60 1 39 19 27 2 40 19 31 1 41 20 23 1 42 20 25 1 43 20 34 1 44 20 61 1 45 21 24 1 46 21 26 1 47 21 36 1 48 21 62 1 49 22 28 2 50 22 32 1 51 23 27 1 52 23 29 2 53 24 28 1 54 24 30 2 55 25 37 1 56 25 63 1 57 26 38 1 58 26 64 1 59 27 65 1 60 28 66 1 61 29 33 1 62 30 35 1 63 31 33 2 64 31 67 1 65 32 35 2 66 32 68 1 67 34 69 1 68 34 70 1 69 36 71 1 70 36 72 1 71 37 39 2 72 37 40 1 73 38 41 2 74 38 42 1 75 39 43 1 76 39 73 1 77 40 45 2 78 40 74 1 79 41 44 1 80 41 75 1 81 42 46 2 82 42 76 1 83 43 47 2 84 44 48 2 85 45 47 1 86 45 79 1 87 46 48 1 88 46 80 1 89 49 81 1 90 49 82 1 91 49 83 1 92 50 84 1 93 50 85 1 94 50 86 1 95 51 89 1 96 51 90 1 97 51 91 1 98 52 92 1 99 52 93 1 100 52 94 1 @SUBSTRUCTURE 1 noname 1