@MOLECULE 50315057 89 95 1 SMALL USER_CHARGES @ATOM 1 O1 4.9637 7.5625 3.5284 O.2 1 noname -0.2544 2 C1 4.3363 8.6422 3.4727 C.2 1 noname 0.1197 3 N1 4.6476 9.5876 4.4210 N.3 1 noname -0.1327 4 N2 3.3907 8.7666 2.4543 N.3 1 noname -0.1234 5 C2 5.4746 9.2799 5.4324 C.2 1 noname -0.0525 6 C3 3.0858 7.6235 1.7948 C.2 1 noname -0.0025 7 C4 5.6367 10.4646 6.1638 C.2 1 noname -0.0357 8 C5 6.1027 8.0094 5.7649 C.2 1 noname -0.0357 9 C6 2.8542 7.8572 0.4184 C.2 1 noname -0.0216 10 C7 3.0357 6.2939 2.3981 C.2 1 noname -0.0216 11 C8 6.4550 10.4249 7.3179 C.2 1 noname -0.0584 12 C9 6.9277 7.9846 6.9087 C.2 1 noname -0.0584 13 C10 2.5878 6.7376 -0.4047 C.2 1 noname -0.0110 14 C11 2.7750 5.1970 1.5757 C.2 1 noname -0.0110 15 C12 7.0947 9.1941 7.6864 C.2 1 noname -0.0308 16 C13 2.5487 5.4203 0.1740 C.2 1 noname -0.0178 17 N3 7.9087 9.1526 8.8136 N.3 1 noname -0.1341 18 C14 2.2561 4.2927 -0.6256 C.2 1 noname 0.0805 19 C15 7.6874 8.2085 9.9113 C.3 1 noname 0.0159 20 C16 8.9894 10.0965 9.0052 C.3 1 noname 0.0159 21 N4 2.1927 2.9991 -0.1430 N.2 1 noname -0.2415 22 N5 1.9668 4.5023 -1.9436 N.2 1 noname -0.2415 23 C17 7.7954 8.8207 11.3582 C.3 1 noname 0.0112 24 C18 8.7358 10.9999 10.2574 C.3 1 noname 0.0112 25 C19 1.9156 1.9703 -0.9742 C.2 1 noname 0.0975 26 C20 1.6834 3.4909 -2.7747 C.2 1 noname 0.0975 27 N6 8.0233 10.2987 11.3757 N.3 1 noname -0.3037 28 N7 1.7100 2.2511 -2.2809 N.2 1 noname -0.2284 29 N8 1.5430 0.6808 -0.6891 N.3 1 noname -0.0496 30 N9 1.2419 3.6409 -4.0499 N.3 1 noname -0.0496 31 C21 8.6219 10.6844 12.6525 C.3 1 noname -0.0132 32 C22 0.3367 0.4240 0.0435 C.3 1 noname 0.0412 33 C23 1.8605 -0.4532 -1.5280 C.3 1 noname 0.0412 34 C24 -0.0270 4.2432 -4.3356 C.3 1 noname 0.0409 35 C25 1.7831 2.8576 -5.1125 C.3 1 noname 0.0409 36 C26 0.5679 -0.7709 1.0422 C.3 1 noname 0.0628 37 C27 -0.5345 0.0181 -1.1796 C.3 1 noname -0.0332 38 C28 2.2050 -1.6949 -0.6309 C.3 1 noname 0.0628 39 C29 0.4712 -0.5827 -2.2136 C.3 1 noname -0.0332 40 C30 -0.2448 4.0365 -5.8324 C.3 1 noname -0.0332 41 C31 -0.2145 5.7384 -4.0166 C.3 1 noname 0.0593 42 C32 0.7501 2.9439 -6.2388 C.3 1 noname -0.0332 43 C33 3.1960 3.2653 -5.5738 C.3 1 noname 0.0593 44 O2 1.1312 -1.9353 0.3423 O.3 1 noname -0.3780 45 O3 0.7266 6.5019 -4.7569 O.3 1 noname -0.3946 46 O4 4.1008 3.1506 -4.4854 O.3 1 noname -0.3946 47 H1 4.2636 10.5206 4.3741 H 1 noname 0.1385 48 H2 2.9490 9.6405 2.2069 H 1 noname 0.1385 49 H3 5.1442 11.3837 5.8465 H 1 noname 0.0639 50 H4 5.9595 7.1040 5.1752 H 1 noname 0.0639 51 H5 2.8802 8.8659 0.0060 H 1 noname 0.0639 52 H6 3.1929 6.1201 3.4626 H 1 noname 0.0639 53 H7 6.5903 11.3278 7.9133 H 1 noname 0.0639 54 H8 7.4237 7.0541 7.1846 H 1 noname 0.0639 55 H9 2.4149 6.8879 -1.4703 H 1 noname 0.0630 56 H10 2.7491 4.1991 2.0135 H 1 noname 0.0630 57 H11 6.6545 7.8864 9.7793 H 1 noname 0.0448 58 H12 8.4999 7.4891 9.8096 H 1 noname 0.0448 59 H13 9.8668 9.4828 9.2096 H 1 noname 0.0448 60 H14 8.9651 10.7359 8.1228 H 1 noname 0.0448 61 H15 6.8235 8.6828 11.8319 H 1 noname 0.0443 62 H16 8.6893 8.3953 11.8143 H 1 noname 0.0443 63 H17 9.7152 11.2547 10.6621 H 1 noname 0.0443 64 H18 8.0550 11.7897 9.9399 H 1 noname 0.0443 65 H19 8.8858 9.7890 13.2153 H 1 noname 0.0394 66 H20 9.5190 11.2759 12.4693 H 1 noname 0.0394 67 H21 7.9073 11.2759 13.2249 H 1 noname 0.0394 68 H22 -0.0172 1.2638 0.6415 H 1 noname 0.0496 69 H23 2.7156 -0.3042 -2.1873 H 1 noname 0.0496 70 H24 -0.6905 3.7158 -3.6502 H 1 noname 0.0496 71 H25 1.9096 1.8562 -4.7009 H 1 noname 0.0496 72 H26 1.3354 -0.4646 1.7531 H 1 noname 0.0583 73 H27 -0.4085 -1.0965 1.4009 H 1 noname 0.0583 74 H28 -1.2006 -0.7830 -0.8593 H 1 noname 0.0284 75 H29 -0.9470 0.9312 -1.6087 H 1 noname 0.0284 76 H30 2.2164 -2.5756 -1.2730 H 1 noname 0.0583 77 H31 3.0831 -1.4421 -0.0367 H 1 noname 0.0583 78 H32 0.4731 0.0622 -3.0924 H 1 noname 0.0284 79 H33 0.2499 -1.6449 -2.3176 H 1 noname 0.0284 80 H34 -1.2498 3.6367 -5.9671 H 1 noname 0.0284 81 H35 0.0480 4.9566 -6.3382 H 1 noname 0.0284 82 H36 -1.1918 6.0453 -4.3891 H 1 noname 0.0580 83 H37 0.0444 5.8975 -2.9698 H 1 noname 0.0580 84 H38 1.2698 3.2912 -7.1318 H 1 noname 0.0284 85 H39 0.2077 1.9986 -6.2568 H 1 noname 0.0284 86 H40 3.5365 2.5370 -6.3098 H 1 noname 0.0580 87 H41 3.1789 4.3260 -5.8241 H 1 noname 0.0580 88 H42 1.3050 6.9713 -4.1513 H 1 noname 0.2100 89 H43 4.2580 2.2226 -4.2963 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 29 32 1 36 29 33 1 37 34 30 1 38 35 30 1 39 32 36 1 40 32 37 1 41 33 38 1 42 33 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 43 1 47 36 44 1 48 37 39 1 49 38 44 1 50 40 42 1 51 41 45 1 52 43 46 1 53 3 47 1 54 4 48 1 55 7 49 1 56 8 50 1 57 9 51 1 58 10 52 1 59 11 53 1 60 12 54 1 61 13 55 1 62 14 56 1 63 19 57 1 64 19 58 1 65 20 59 1 66 20 60 1 67 23 61 1 68 23 62 1 69 24 63 1 70 24 64 1 71 31 65 1 72 31 66 1 73 31 67 1 74 32 68 1 75 33 69 1 76 34 70 1 77 35 71 1 78 36 72 1 79 36 73 1 80 37 74 1 81 37 75 1 82 38 76 1 83 38 77 1 84 39 78 1 85 39 79 1 86 40 80 1 87 40 81 1 88 41 82 1 89 41 83 1 90 42 84 1 91 42 85 1 92 43 86 1 93 43 87 1 94 45 88 1 95 46 89 1 @SUBSTRUCTURE 1 noname 1