@MOLECULE 72942025 76 78 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3002 -6.7584 -0.8931 O.3 1 noname -0.2024 2 O2 -0.6156 -2.1921 -1.3292 O.2 1 noname -0.2882 3 O3 1.6316 -7.1793 -1.9717 O.2 1 noname -0.2478 4 O4 -3.3539 -0.7146 -0.3882 O.3 1 noname -0.2137 5 O5 -4.6981 -1.5611 1.2084 O.2 1 noname -0.2492 6 O6 -3.4569 -5.8024 5.9869 O.3 1 noname -0.2671 7 O7 -1.2101 -4.3226 6.5586 O.3 1 noname -0.2670 8 N1 1.5376 -3.9984 -1.2498 N.3 1 noname -0.2949 9 N2 -1.5020 -2.9692 0.7478 N.3 1 noname -0.0521 10 C1 2.5144 -3.8461 -5.4705 C.3 1 noname -0.0413 11 C2 2.5041 -2.3787 -5.9679 C.3 1 noname -0.0504 12 C3 3.8995 -4.5867 -5.3668 C.3 1 noname -0.0504 13 C4 1.7459 -3.7366 -4.1796 C.3 1 noname -0.0484 14 C5 5.0373 -3.9684 -6.2263 C.3 1 noname -0.0530 15 C6 3.8536 -1.6408 -5.7830 C.3 1 noname -0.0530 16 C7 5.1354 -2.4272 -6.1581 C.3 1 noname -0.0533 17 C8 1.5706 -5.0656 -3.4611 C.3 1 noname -0.0278 18 C9 0.8148 -4.9225 -2.1550 C.3 1 noname 0.0945 19 C10 0.8549 -3.6383 -0.0015 C.3 1 noname 0.0794 20 C11 -2.9663 -3.0711 0.4073 C.3 1 noname 0.1072 21 C12 -0.4549 -2.8640 -0.2875 C.2 1 noname 0.0555 22 C13 -3.6001 -4.1034 1.4009 C.3 1 noname -0.0017 23 C14 -1.1084 -2.4641 2.0909 C.3 1 noname 0.0322 24 C15 0.7363 -6.3636 -1.6627 C.2 1 noname 0.1489 25 C16 -2.9363 -4.1409 2.7358 C.2 1 noname -0.0472 26 C17 -1.7592 -3.3604 3.0555 C.2 1 noname -0.0454 27 C18 1.8465 -2.7407 0.7545 C.3 1 noname -0.0412 28 C19 -3.7320 -1.7188 0.4309 C.2 1 noname 0.1443 29 C20 -3.5161 -4.9917 3.7341 C.2 1 noname -0.0147 30 C21 -1.1551 -3.4181 4.3505 C.2 1 noname -0.0122 31 C22 -2.9149 -5.0250 5.0255 C.2 1 noname 0.0273 32 C23 -1.7515 -4.2535 5.3239 C.2 1 noname 0.0281 33 C24 -0.1212 -7.7933 0.0626 C.3 1 noname 0.0536 34 C25 -0.4335 -7.2560 1.4607 C.3 1 noname -0.0409 35 C26 -2.8711 -7.0950 5.9365 C.3 1 noname 0.0424 36 C27 -1.7960 -3.3305 7.3885 C.3 1 noname 0.0424 37 H1 1.8993 -4.4277 -6.1571 H 1 noname 0.0302 38 H2 1.7154 -1.8271 -5.4563 H 1 noname 0.0269 39 H3 3.7715 -5.6357 -5.6339 H 1 noname 0.0269 40 H4 4.2177 -4.4799 -4.3298 H 1 noname 0.0269 41 H5 2.3272 -2.4235 -7.0425 H 1 noname 0.0269 42 H6 0.7676 -3.2975 -4.3753 H 1 noname 0.0270 43 H7 2.2795 -3.0823 -3.4902 H 1 noname 0.0270 44 H8 4.9185 -4.2793 -7.2643 H 1 noname 0.0266 45 H9 5.9913 -4.4042 -5.9295 H 1 noname 0.0266 46 H10 3.8311 -0.6995 -6.3321 H 1 noname 0.0266 47 H11 3.9343 -1.4586 -4.7114 H 1 noname 0.0266 48 H12 5.5330 -2.0464 -7.0988 H 1 noname 0.0266 49 H13 5.8594 -2.1706 -5.3847 H 1 noname 0.0266 50 H14 1.0431 -5.7634 -4.1115 H 1 noname 0.0288 51 H15 2.5648 -5.4639 -3.2590 H 1 noname 0.0288 52 H16 -0.1650 -4.5500 -2.4435 H 1 noname 0.0574 53 H17 2.4595 -4.3836 -1.0350 H 1 noname 0.1237 54 H18 0.7064 -4.5535 0.5764 H 1 noname 0.0559 55 H19 -3.1185 -3.4689 -0.6050 H 1 noname 0.0584 56 H20 -4.6598 -3.8817 1.5282 H 1 noname 0.0338 57 H21 -3.5466 -5.1162 1.0017 H 1 noname 0.0338 58 H22 -1.4875 -1.4508 2.2234 H 1 noname 0.0486 59 H23 -0.0318 -2.4055 2.2504 H 1 noname 0.0486 60 H24 1.4059 -2.4300 1.7018 H 1 noname 0.0251 61 H25 2.0717 -1.8604 0.1524 H 1 noname 0.0251 62 H26 2.7655 -3.2949 0.9456 H 1 noname 0.0251 63 H27 -4.3379 -5.5585 3.5250 H 1 noname 0.0654 64 H28 -0.3199 -2.8736 4.5657 H 1 noname 0.0654 65 H29 -0.7929 -8.6203 -0.1672 H 1 noname 0.0570 66 H30 0.9105 -8.1434 0.0300 H 1 noname 0.0570 67 H31 -3.4894 0.2171 -0.1162 H 1 noname 0.2213 68 H32 -0.2960 -8.0503 2.1943 H 1 noname 0.0254 69 H33 -1.4652 -6.9058 1.4933 H 1 noname 0.0254 70 H34 0.2383 -6.4289 1.6905 H 1 noname 0.0254 71 H35 -3.3087 -7.7227 6.7128 H 1 noname 0.0535 72 H36 -3.0588 -7.5411 4.9599 H 1 noname 0.0535 73 H37 -1.7963 -7.0134 6.0983 H 1 noname 0.0535 74 H38 -1.3589 -3.3862 8.3855 H 1 noname 0.0535 75 H39 -2.8709 -3.4993 7.4532 H 1 noname 0.0535 76 H40 -1.6081 -2.3443 6.9640 H 1 noname 0.0535 @BOND 1 1 24 1 2 1 33 1 3 2 21 2 4 3 24 2 5 4 28 1 6 4 67 1 7 5 28 2 8 6 31 1 9 6 35 1 10 7 32 1 11 7 36 1 12 18 8 1 13 19 8 1 14 8 53 1 15 9 20 1 16 9 21 1 17 9 23 1 18 10 11 1 19 10 12 1 20 10 13 1 21 10 37 1 22 11 15 1 23 11 38 1 24 11 41 1 25 12 14 1 26 12 39 1 27 12 40 1 28 13 17 1 29 13 42 1 30 13 43 1 31 14 16 1 32 14 44 1 33 14 45 1 34 15 16 1 35 15 46 1 36 15 47 1 37 16 48 1 38 16 49 1 39 17 18 1 40 17 50 1 41 17 51 1 42 18 24 1 43 18 52 1 44 19 21 1 45 19 27 1 46 19 54 1 47 20 22 1 48 20 28 1 49 20 55 1 50 22 25 1 51 22 56 1 52 22 57 1 53 23 26 1 54 23 58 1 55 23 59 1 56 25 26 1 57 25 29 2 58 26 30 2 59 27 60 1 60 27 61 1 61 27 62 1 62 29 31 1 63 29 63 1 64 30 32 1 65 30 64 1 66 31 32 2 67 33 34 1 68 33 65 1 69 33 66 1 70 34 68 1 71 34 69 1 72 34 70 1 73 35 71 1 74 35 72 1 75 35 73 1 76 36 74 1 77 36 75 1 78 36 76 1 @SUBSTRUCTURE 1 noname 1