@MOLECULE 91617602 78 82 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3065 -1.7444 -1.7356 O.3 1 noname -0.3920 2 O2 8.8182 -0.3189 -3.0308 O.3 1 noname -0.3927 3 O3 -3.1142 4.8871 -0.8182 O.2 1 noname -0.2962 4 N1 -2.6640 2.7256 -1.5992 N.3 1 noname -0.0686 5 C1 1.8587 -1.2825 0.1451 C.3 1 noname -0.0137 6 C2 3.3227 -1.6243 -0.4785 C.3 1 noname -0.0273 7 C3 4.3027 -0.4009 -0.3104 C.3 1 noname -0.0251 8 C4 0.2826 0.1038 -1.1762 C.3 1 noname 0.0188 9 C5 5.1658 -0.3404 -1.6598 C.3 1 noname -0.0080 10 C6 1.4302 0.0994 -0.2927 C.2 1 noname -0.0696 11 C7 0.6421 -2.1820 -0.2692 C.3 1 noname -0.0192 12 C8 -0.4492 -1.2000 -0.7252 C.3 1 noname 0.0641 13 C9 -0.5815 1.4094 -0.9517 C.3 1 noname -0.0165 14 C10 3.6345 0.8938 0.3228 C.3 1 noname -0.0308 15 C11 4.0204 -2.9668 -0.4338 C.3 1 noname -0.0310 16 C12 5.7269 -1.7487 -1.8514 C.2 1 noname -0.0720 17 C13 2.3075 1.1274 -0.1649 C.2 1 noname -0.0763 18 C14 6.2931 0.7763 -1.5358 C.3 1 noname -0.0413 19 C15 -1.8372 1.5494 -1.8821 C.3 1 noname 0.0206 20 C16 0.9319 -0.0626 -2.6066 C.3 1 noname -0.0531 21 C17 5.2121 -2.8857 -1.3101 C.2 1 noname -0.0777 22 C18 4.3534 0.1181 -2.9379 C.3 1 noname -0.0556 23 C19 6.9932 -1.8395 -2.5899 C.3 1 noname -0.0052 24 C20 7.5994 0.2003 -1.0048 C.3 1 noname -0.0258 25 C21 8.0922 -0.9229 -1.9625 C.3 1 noname 0.0579 26 C22 -0.9301 1.6174 0.5946 C.3 1 noname -0.0601 27 C23 -1.6589 1.6789 -3.4466 C.3 1 noname -0.0365 28 C24 -2.9936 1.4581 -4.1626 C.3 1 noname -0.0479 29 C25 -4.0569 2.5430 -1.9885 C.3 1 noname 0.0086 30 C26 -4.2387 2.0605 -3.4708 C.3 1 noname -0.0309 31 C27 -2.2684 4.0129 -1.1084 C.2 1 noname 0.0414 32 C28 -4.6889 3.1921 -4.4134 C.3 1 noname -0.0613 33 C29 -0.9185 4.5881 -0.8550 C.3 1 noname 0.0097 34 H1 1.9566 -1.2811 1.2271 H 1 noname 0.0353 35 H2 3.0203 -1.6826 -1.5045 H 1 noname 0.0315 36 H3 5.0032 -0.7145 0.4765 H 1 noname 0.0318 37 H4 0.2992 -2.8026 0.5524 H 1 noname 0.0299 38 H5 0.8969 -2.8326 -1.0989 H 1 noname 0.0299 39 H6 -1.0833 -1.0533 0.1614 H 1 noname 0.0609 40 H7 0.0782 2.1974 -1.3124 H 1 noname 0.0326 41 H8 3.5621 0.7707 1.4051 H 1 noname 0.0313 42 H9 4.1959 1.8110 0.1637 H 1 noname 0.0313 43 H10 3.3627 -3.7750 -0.7942 H 1 noname 0.0313 44 H11 4.3307 -3.1856 0.5843 H 1 noname 0.0313 45 H12 2.1334 2.0383 -0.5359 H 1 noname 0.0575 46 H13 6.0196 1.6089 -0.9026 H 1 noname 0.0276 47 H14 6.5264 1.2722 -2.4844 H 1 noname 0.0276 48 H15 -2.3815 0.6131 -1.6335 H 1 noname 0.0475 49 H16 0.2501 -0.3048 -3.3772 H 1 noname 0.0240 50 H17 1.5145 -0.9466 -2.6886 H 1 noname 0.0240 51 H18 1.5247 0.7986 -2.8761 H 1 noname 0.0240 52 H19 5.6370 -3.7725 -1.4857 H 1 noname 0.0575 53 H20 4.9929 0.1444 -3.8168 H 1 noname 0.0239 54 H21 3.5618 -0.5448 -3.2480 H 1 noname 0.0239 55 H22 3.9431 1.1232 -2.7968 H 1 noname 0.0239 56 H23 6.7912 -1.5958 -3.6350 H 1 noname 0.0339 57 H24 7.3921 -2.8523 -2.5902 H 1 noname 0.0339 58 H25 7.4250 -0.1743 0.0116 H 1 noname 0.0293 59 H26 8.3145 1.0236 -0.9601 H 1 noname 0.0293 60 H27 8.7755 -1.5402 -1.3759 H 1 noname 0.0603 61 H28 -1.5525 2.4728 0.8190 H 1 noname 0.0234 62 H29 -1.5110 0.7944 1.0040 H 1 noname 0.0234 63 H30 -0.0338 1.7511 1.2000 H 1 noname 0.0234 64 H31 -1.2085 2.6300 -3.6841 H 1 noname 0.0283 65 H32 -1.1308 0.9207 -3.9614 H 1 noname 0.0283 66 H33 -1.7361 -2.5573 -1.3963 H 1 noname 0.2104 67 H34 -3.1476 0.3911 -4.3230 H 1 noname 0.0270 68 H35 -2.9225 1.8600 -5.1733 H 1 noname 0.0270 69 H36 -4.6008 3.4760 -1.8408 H 1 noname 0.0438 70 H37 -4.4396 1.7212 -1.3832 H 1 noname 0.0438 71 H38 -4.9955 1.2575 -3.5063 H 1 noname 0.0313 72 H39 9.2312 -1.0170 -3.5809 H 1 noname 0.2104 73 H40 -5.5723 3.6791 -4.0005 H 1 noname 0.0234 74 H41 -4.9275 2.7762 -5.3923 H 1 noname 0.0234 75 H42 -3.8856 3.9219 -4.5147 H 1 noname 0.0234 76 H43 -0.8328 4.8648 0.1958 H 1 noname 0.0324 77 H44 -0.7781 5.4727 -1.4763 H 1 noname 0.0324 78 H45 -0.1565 3.8480 -1.0992 H 1 noname 0.0324 @BOND 1 12 1 1 2 1 66 1 3 25 2 1 4 2 72 1 5 3 31 2 6 4 19 1 7 4 29 1 8 4 31 1 9 5 6 1 10 5 10 1 11 5 11 1 12 5 34 1 13 6 7 1 14 6 15 1 15 6 35 1 16 7 9 1 17 7 14 1 18 7 36 1 19 8 10 1 20 8 12 1 21 8 13 1 22 8 20 1 23 9 16 1 24 9 18 1 25 9 22 1 26 10 17 2 27 11 12 1 28 11 37 1 29 11 38 1 30 12 39 1 31 13 19 1 32 13 26 1 33 13 40 1 34 14 17 1 35 14 41 1 36 14 42 1 37 15 21 1 38 15 43 1 39 15 44 1 40 16 21 2 41 16 23 1 42 17 45 1 43 18 24 1 44 18 46 1 45 18 47 1 46 19 27 1 47 19 48 1 48 20 49 1 49 20 50 1 50 20 51 1 51 21 52 1 52 22 53 1 53 22 54 1 54 22 55 1 55 23 25 1 56 23 56 1 57 23 57 1 58 24 25 1 59 24 58 1 60 24 59 1 61 25 60 1 62 26 61 1 63 26 62 1 64 26 63 1 65 27 28 1 66 27 64 1 67 27 65 1 68 28 30 1 69 28 67 1 70 28 68 1 71 29 30 1 72 29 69 1 73 29 70 1 74 30 32 1 75 30 71 1 76 31 33 1 77 32 73 1 78 32 74 1 79 32 75 1 80 33 76 1 81 33 77 1 82 33 78 1 @SUBSTRUCTURE 1 noname 1