@MOLECULE DB04614 81 85 1 SMALL USER_CHARGES @ATOM 1 O1 14.4801 -0.2077 5.8621 O.2 1 noname -0.2955 2 C1 14.3086 -1.2983 6.4484 C.2 1 noname 0.0348 3 N1 14.6648 -2.4781 5.8248 N.3 1 noname 0.0089 4 C2 13.7450 -1.3197 7.7610 C.2 1 noname 0.0299 5 C3 14.5485 -3.6958 6.4384 C.2 1 noname -0.0751 6 C4 13.6131 -2.5672 8.4301 C.2 1 noname -0.0139 7 C5 14.0728 -3.7542 7.7880 C.2 1 noname -0.0321 8 C6 14.9117 -4.9256 5.6718 C.3 1 noname -0.0170 9 C7 14.1624 -5.0015 8.5814 C.3 1 noname 0.0333 10 C8 14.6434 -6.2909 6.3765 C.3 1 noname -0.0464 11 N2 15.5931 -5.0703 8.9753 N.3 1 noname -0.3098 12 C9 13.7881 -6.2148 7.6778 C.3 1 noname -0.0331 13 C10 15.9866 -5.8695 10.1529 C.3 1 noname -0.0042 14 C11 16.9547 -7.0085 9.7679 C.3 1 noname -0.0406 15 C12 17.7060 -7.5171 11.0023 C.3 1 noname -0.0521 16 C13 18.6781 -8.6595 10.7108 C.3 1 noname -0.0532 17 C14 19.3243 -8.8777 12.0717 C.3 1 noname -0.0533 18 C15 20.3395 -9.9994 11.9676 C.3 1 noname -0.0533 19 C16 20.9429 -10.1647 13.3527 C.3 1 noname -0.0532 20 C17 21.9588 -11.2885 13.2564 C.3 1 noname -0.0521 21 C18 22.5748 -11.4615 14.6351 C.3 1 noname -0.0403 22 C19 23.5753 -12.5883 14.4765 C.3 1 noname 0.0000 23 N3 24.2312 -12.8432 15.7008 N.3 1 noname -0.1396 24 C20 25.1417 -13.8503 15.7168 C.2 1 noname -0.0170 25 C21 24.7255 -15.1913 15.9642 C.2 1 noname -0.0407 26 C22 26.5020 -13.5731 15.4256 C.2 1 noname -0.0446 27 C23 25.6893 -16.2392 15.7668 C.2 1 noname 0.0233 28 C24 23.3897 -15.5148 16.3786 C.2 1 noname -0.0377 29 C25 27.4218 -14.6579 15.3293 C.2 1 noname -0.0111 30 C26 26.9835 -12.1624 15.2359 C.3 1 noname 0.0160 31 N4 26.9701 -15.9352 15.4595 N.2 1 noname -0.2913 32 C27 25.3288 -17.6174 15.9295 C.2 1 noname -0.0172 33 C28 23.0405 -16.8782 16.5585 C.2 1 noname -0.0582 34 C29 28.8991 -14.4648 15.2084 C.3 1 noname 0.0388 35 C30 28.3639 -11.9730 15.9070 C.3 1 noname -0.0487 36 C31 23.9986 -17.9116 16.3261 C.2 1 noname -0.0456 37 C32 29.3831 -12.9791 15.2991 C.3 1 noname -0.0474 38 H1 15.0251 -2.4494 4.8817 H 1 noname 0.1371 39 H2 13.4204 -0.3983 8.2445 H 1 noname 0.0675 40 H3 13.1653 -2.6129 9.4229 H 1 noname 0.0628 41 H4 14.2595 -4.9025 4.7988 H 1 noname 0.0326 42 H5 15.9923 -4.8569 5.5468 H 1 noname 0.0326 43 H6 13.5131 -4.9782 9.4566 H 1 noname 0.0516 44 H7 14.0489 -6.8712 5.6708 H 1 noname 0.0271 45 H8 15.6218 -6.6532 6.6919 H 1 noname 0.0271 46 H9 16.2956 -4.5756 8.4443 H 1 noname 0.1228 47 H10 14.0360 -7.1065 8.2536 H 1 noname 0.0286 48 H11 12.7616 -6.0432 7.3538 H 1 noname 0.0286 49 H12 16.5367 -5.1853 10.7990 H 1 noname 0.0428 50 H13 15.0680 -6.3357 10.5092 H 1 noname 0.0428 51 H14 16.3391 -7.8375 9.4188 H 1 noname 0.0279 52 H15 17.7052 -6.5717 9.1090 H 1 noname 0.0279 53 H16 18.3217 -6.6837 11.3405 H 1 noname 0.0267 54 H17 16.9460 -7.9362 11.6617 H 1 noname 0.0267 55 H18 18.0993 -9.5486 10.4602 H 1 noname 0.0266 56 H19 19.4418 -8.2949 10.0238 H 1 noname 0.0266 57 H20 19.8809 -7.9706 12.3073 H 1 noname 0.0266 58 H21 18.5393 -9.2253 12.7433 H 1 noname 0.0266 59 H22 19.7920 -10.9136 11.7384 H 1 noname 0.0266 60 H23 21.1339 -9.6588 11.3035 H 1 noname 0.0266 61 H24 21.4908 -9.2503 13.5802 H 1 noname 0.0266 62 H25 20.1469 -10.5025 14.0162 H 1 noname 0.0266 63 H26 21.4088 -12.2021 13.0311 H 1 noname 0.0267 64 H27 22.7512 -10.9506 12.5885 H 1 noname 0.0267 65 H28 23.1321 -10.5539 14.8672 H 1 noname 0.0279 66 H29 21.7909 -11.8070 15.3091 H 1 noname 0.0279 67 H30 23.0190 -13.4986 14.2533 H 1 noname 0.0432 68 H31 24.3566 -12.2467 13.7975 H 1 noname 0.0432 69 H32 24.0532 -12.3178 16.5448 H 1 noname 0.1281 70 H33 22.6493 -14.7345 16.5546 H 1 noname 0.0630 71 H34 27.1281 -12.0339 14.1632 H 1 noname 0.0317 72 H35 26.2771 -11.5274 15.7706 H 1 noname 0.0317 73 H36 26.0462 -18.4196 15.7565 H 1 noname 0.0645 74 H37 22.0299 -17.1334 16.8772 H 1 noname 0.0622 75 H38 29.3162 -14.9791 16.0742 H 1 noname 0.0332 76 H39 29.1406 -14.8077 14.2023 H 1 noname 0.0332 77 H40 28.7072 -10.9740 15.6381 H 1 noname 0.0270 78 H41 28.2407 -12.2429 16.9559 H 1 noname 0.0270 79 H42 23.7064 -18.9538 16.4550 H 1 noname 0.0623 80 H43 30.2258 -12.9880 15.9904 H 1 noname 0.0270 81 H44 29.5272 -12.6553 14.2683 H 1 noname 0.0270 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 12 1 14 11 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 24 25 1 27 24 26 2 28 25 27 1 29 25 28 2 30 26 29 1 31 26 30 1 32 27 31 1 33 27 32 2 34 28 33 1 35 29 34 1 36 29 31 2 37 30 35 1 38 32 36 1 39 33 36 2 40 34 37 1 41 35 37 1 42 3 38 1 43 4 39 1 44 6 40 1 45 8 41 1 46 8 42 1 47 9 43 1 48 10 44 1 49 10 45 1 50 11 46 1 51 12 47 1 52 12 48 1 53 13 49 1 54 13 50 1 55 14 51 1 56 14 52 1 57 15 53 1 58 15 54 1 59 16 55 1 60 16 56 1 61 17 57 1 62 17 58 1 63 18 59 1 64 18 60 1 65 19 61 1 66 19 62 1 67 20 63 1 68 20 64 1 69 21 65 1 70 21 66 1 71 22 67 1 72 22 68 1 73 23 69 1 74 28 70 1 75 30 71 1 76 30 72 1 77 32 73 1 78 33 74 1 79 34 75 1 80 34 76 1 81 35 77 1 82 35 78 1 83 36 79 1 84 37 80 1 85 37 81 1 @SUBSTRUCTURE 1 noname 1