@MOLECULE 91865031 72 71 1 SMALL USER_CHARGES @ATOM 1 O1 10.1398 -6.7945 2.2629 O.3 1 noname -0.2186 2 O2 10.3227 -0.8388 -3.6956 O.3 1 noname -0.2186 3 O3 10.4738 -6.3333 0.0839 O.2 1 noname -0.2555 4 O4 8.1134 -1.2763 -3.7142 O.2 1 noname -0.2555 5 N1 7.9874 -3.1116 -0.0804 N.3 1 noname -0.3022 6 C1 4.3124 -2.8776 0.8053 C.3 1 noname -0.0521 7 C2 5.7009 -2.3889 0.3880 C.3 1 noname -0.0404 8 C3 3.3527 -1.6880 0.8749 C.3 1 noname -0.0532 9 C4 6.6606 -3.5785 0.3184 C.3 1 noname -0.0018 10 C5 1.9642 -2.1767 1.2923 C.3 1 noname -0.0533 11 C6 1.0045 -0.9871 1.3618 C.3 1 noname -0.0530 12 C7 -0.3840 -1.4757 1.7792 C.3 1 noname -0.0498 13 C8 8.9045 -4.2482 -0.1469 C.3 1 noname 0.0076 14 C9 7.9054 -2.4741 -1.3936 C.3 1 noname 0.0076 15 C10 -1.3437 -0.2862 1.8488 C.3 1 noname -0.0350 16 C11 9.2939 -1.9855 -1.8109 C.3 1 noname 0.0462 17 C12 8.9903 -4.9153 1.2274 C.3 1 noname 0.0462 18 C13 -2.6414 -0.7429 2.2388 C.2 1 noname -0.0870 19 C14 9.2120 -1.3489 -3.1223 C.2 1 noname 0.1354 20 C15 9.9061 -6.0504 1.1610 C.2 1 noname 0.1354 21 C16 -3.6416 0.1246 2.3647 C.2 1 noname -0.0859 22 C17 -1.8326 5.0095 2.3897 C.3 1 noname -0.0498 23 C18 -1.3630 5.7251 1.1216 C.3 1 noname -0.0532 24 C19 -3.1341 4.2593 2.0997 C.3 1 noname -0.0350 25 C20 -3.4193 1.5141 2.1099 C.3 1 noname -0.0169 26 C21 -0.0614 6.4753 1.4116 C.3 1 noname -0.0561 27 C22 -3.5731 3.5905 3.2850 C.2 1 noname -0.0870 28 C23 -3.7105 2.2676 3.2899 C.2 1 noname -0.0859 29 C24 0.4082 7.1909 0.1434 C.3 1 noname -0.0654 30 H1 3.9458 -3.5979 0.0741 H 1 noname 0.0267 31 H2 4.3736 -3.3528 1.7844 H 1 noname 0.0267 32 H3 5.6398 -1.9137 -0.5911 H 1 noname 0.0279 33 H4 6.0676 -1.6686 1.1192 H 1 noname 0.0279 34 H5 3.2916 -1.2128 -0.1041 H 1 noname 0.0266 35 H6 3.7194 -0.9677 1.6062 H 1 noname 0.0266 36 H7 6.2940 -4.2988 -0.4129 H 1 noname 0.0430 37 H8 6.7218 -4.0537 1.2974 H 1 noname 0.0430 38 H9 1.5976 -2.8970 0.5610 H 1 noname 0.0266 39 H10 2.0254 -2.6519 2.2713 H 1 noname 0.0266 40 H11 0.9434 -0.5119 0.3828 H 1 noname 0.0267 41 H12 1.3712 -0.2667 2.0931 H 1 noname 0.0267 42 H13 -0.7506 -2.1961 1.0479 H 1 noname 0.0270 43 H14 -0.3228 -1.9510 2.7582 H 1 noname 0.0270 44 H15 7.2217 -1.6267 -1.3440 H 1 noname 0.0436 45 H16 7.5387 -3.1945 -2.1248 H 1 noname 0.0436 46 H17 8.5378 -4.9686 -0.8781 H 1 noname 0.0436 47 H18 9.8937 -3.9001 -0.4442 H 1 noname 0.0436 48 H19 -1.4048 0.1890 0.8697 H 1 noname 0.0309 49 H20 -0.9770 0.4342 2.5800 H 1 noname 0.0309 50 H21 8.0011 -5.2634 1.5247 H 1 noname 0.0385 51 H22 9.6605 -1.2651 -1.0796 H 1 noname 0.0385 52 H23 9.9776 -2.8330 -1.8605 H 1 noname 0.0385 53 H24 9.3570 -4.1950 1.9586 H 1 noname 0.0385 54 H25 -2.7953 -1.7048 2.4152 H 1 noname 0.0572 55 H26 -4.5401 -0.1916 2.6347 H 1 noname 0.0575 56 H27 -2.0036 5.7423 3.1783 H 1 noname 0.0270 57 H28 -1.0689 4.3013 2.7113 H 1 noname 0.0270 58 H29 -2.1266 6.4333 0.8000 H 1 noname 0.0266 59 H30 -1.1919 4.9923 0.3330 H 1 noname 0.0266 60 H31 -3.8978 4.9675 1.7782 H 1 noname 0.0309 61 H32 -2.9631 3.5264 1.3112 H 1 noname 0.0309 62 H33 -4.0691 1.8433 1.2991 H 1 noname 0.0353 63 H34 -2.3782 1.6696 1.8272 H 1 noname 0.0353 64 H35 -0.2325 7.2082 2.2001 H 1 noname 0.0264 65 H36 0.7022 5.7671 1.7331 H 1 noname 0.0264 66 H37 -3.7746 4.1121 4.1019 H 1 noname 0.0572 67 H38 -4.0144 1.8045 4.1105 H 1 noname 0.0575 68 H39 1.3354 7.7254 0.3500 H 1 noname 0.0230 69 H40 -0.3555 7.8991 -0.1781 H 1 noname 0.0230 70 H41 0.5792 6.4581 -0.6451 H 1 noname 0.0230 71 H42 11.0068 -7.2358 2.3814 H 1 noname 0.2213 72 H43 10.2535 -0.0702 -4.2996 H 1 noname 0.2213 @BOND 1 1 20 1 2 1 71 1 3 2 19 1 4 2 72 1 5 3 20 2 6 4 19 2 7 5 9 1 8 5 13 1 9 5 14 1 10 6 7 1 11 6 8 1 12 6 30 1 13 6 31 1 14 7 9 1 15 7 32 1 16 7 33 1 17 8 10 1 18 8 34 1 19 8 35 1 20 9 36 1 21 9 37 1 22 10 11 1 23 10 38 1 24 10 39 1 25 11 12 1 26 11 40 1 27 11 41 1 28 12 15 1 29 12 42 1 30 12 43 1 31 13 17 1 32 13 46 1 33 13 47 1 34 14 16 1 35 14 44 1 36 14 45 1 37 15 18 1 38 15 48 1 39 15 49 1 40 16 19 1 41 16 51 1 42 16 52 1 43 17 20 1 44 17 50 1 45 17 53 1 46 18 21 2 47 18 54 1 48 21 25 1 49 21 55 1 50 22 23 1 51 22 24 1 52 22 56 1 53 22 57 1 54 23 26 1 55 23 58 1 56 23 59 1 57 24 27 1 58 24 60 1 59 24 61 1 60 25 28 1 61 25 62 1 62 25 63 1 63 26 29 1 64 26 64 1 65 26 65 1 66 27 28 2 67 27 66 1 68 28 67 1 69 29 68 1 70 29 69 1 71 29 70 1 @SUBSTRUCTURE 1 noname 1