@MOLECULE DB06809 90 92 1 SMALL USER_CHARGES @ATOM 1 N1 3.2175 -1.7357 4.7483 N.3 1 noname -0.2977 2 C1 3.4152 -2.8997 3.8892 C.3 1 noname 0.0111 3 C2 4.0813 -2.0376 5.9014 C.3 1 noname -0.0002 4 C3 3.9095 -0.6696 4.0005 C.3 1 noname 0.0235 5 C4 2.3986 -3.1466 2.7593 C.3 1 noname 0.0080 6 C5 3.3907 -2.0185 7.2717 C.3 1 noname -0.0278 7 C6 3.5331 0.6511 4.4477 C.2 1 noname -0.0478 8 N2 3.0491 -4.1895 1.9519 N.3 1 noname -0.3153 9 C7 4.3232 -2.8570 8.1699 C.3 1 noname -0.0035 10 C8 2.2133 1.1116 4.1567 C.2 1 noname -0.0504 11 C9 4.5232 1.3865 5.1825 C.2 1 noname -0.0504 12 C10 2.3686 -5.5052 1.9178 C.3 1 noname -0.0035 13 N3 3.8571 -4.1755 8.6823 N.3 1 noname -0.3153 14 C11 1.8423 2.3719 4.6514 C.2 1 noname -0.0504 15 C12 4.1591 2.6454 5.6909 C.2 1 noname -0.0504 16 C13 2.0347 -6.2412 3.2406 C.3 1 noname -0.0280 17 C14 3.0509 -5.0657 7.8085 C.3 1 noname 0.0078 18 C15 2.8107 3.0776 5.4097 C.2 1 noname -0.0478 19 C16 3.1662 -6.2950 4.2808 C.3 1 noname -0.0035 20 C17 3.7098 -5.6037 6.5251 C.3 1 noname 0.0078 21 C18 2.2643 4.2903 5.9370 C.3 1 noname 0.0235 22 N4 2.6473 -5.7060 5.5202 N.3 1 noname -0.3153 23 N5 1.9958 4.1506 7.3766 N.3 1 noname -0.2977 24 C19 1.9681 5.5316 7.8188 C.3 1 noname 0.0111 25 C20 0.6279 3.6751 7.6454 C.3 1 noname -0.0002 26 C21 3.3046 6.2380 8.1349 C.3 1 noname 0.0080 27 C22 0.6216 2.3563 8.4308 C.3 1 noname -0.0278 28 N6 2.8778 7.6354 8.2517 N.3 1 noname -0.3153 29 C23 -0.7487 2.3857 9.1057 C.3 1 noname -0.0035 30 C24 2.9444 8.2448 9.5991 C.3 1 noname -0.0035 31 N7 -0.7229 2.5986 10.5696 N.3 1 noname -0.3153 32 C25 2.4640 7.4943 10.8686 C.3 1 noname -0.0280 33 C26 -1.1474 3.9439 10.9810 C.3 1 noname 0.0078 34 C27 1.0342 6.9371 10.9331 C.3 1 noname -0.0035 35 C28 -0.0805 4.9889 11.4288 C.3 1 noname 0.0078 36 N8 1.0817 5.4870 10.6646 N.3 1 noname -0.3153 37 H1 4.3681 -2.7013 3.3985 H 1 noname 0.0443 38 H2 3.3187 -3.7448 4.5708 H 1 noname 0.0443 39 H3 4.4082 -3.0646 5.7385 H 1 noname 0.0431 40 H4 4.8120 -1.2290 5.9166 H 1 noname 0.0431 41 H5 4.9705 -0.7684 4.2299 H 1 noname 0.0481 42 H6 3.5660 -0.7416 2.9685 H 1 noname 0.0481 43 H7 1.4953 -3.5808 3.1878 H 1 noname 0.0441 44 H8 2.3329 -2.2497 2.1434 H 1 noname 0.0441 45 H9 3.4031 -0.9920 7.6381 H 1 noname 0.0292 46 H10 2.4448 -2.5519 7.1768 H 1 noname 0.0292 47 H11 3.9090 -4.0132 1.4523 H 1 noname 0.1222 48 H12 5.1782 -3.1091 7.5425 H 1 noname 0.0428 49 H13 4.4658 -2.2627 9.0723 H 1 noname 0.0428 50 H14 1.5091 0.5180 3.5737 H 1 noname 0.0626 51 H15 5.5277 0.9982 5.3504 H 1 noname 0.0626 52 H16 1.4056 -5.2809 1.4591 H 1 noname 0.0428 53 H17 3.0823 -6.1466 1.4007 H 1 noname 0.0428 54 H18 4.0876 -4.4658 9.6218 H 1 noname 0.1222 55 H19 0.8515 2.7821 4.4565 H 1 noname 0.0626 56 H20 4.8704 3.2427 6.2615 H 1 noname 0.0626 57 H21 1.2426 -5.6567 3.7086 H 1 noname 0.0292 58 H22 1.8534 -7.2788 2.9603 H 1 noname 0.0292 59 H23 2.8535 -5.9406 8.4279 H 1 noname 0.0441 60 H24 2.2256 -4.4366 7.4750 H 1 noname 0.0441 61 H25 3.3733 -7.3425 4.4997 H 1 noname 0.0428 62 H26 3.9685 -5.6405 3.9401 H 1 noname 0.0428 63 H27 4.4105 -4.8519 6.1618 H 1 noname 0.0441 64 H28 4.0531 -6.6198 6.7195 H 1 noname 0.0441 65 H29 3.0438 5.0445 5.8290 H 1 noname 0.0481 66 H30 1.3017 4.4269 5.4442 H 1 noname 0.0481 67 H31 1.6915 -5.4118 5.6618 H 1 noname 0.1222 68 H32 1.5409 6.0607 6.9670 H 1 noname 0.0443 69 H33 1.4215 5.4839 8.7607 H 1 noname 0.0443 70 H34 0.1784 4.4312 8.2891 H 1 noname 0.0431 71 H35 0.1955 3.4653 6.6671 H 1 noname 0.0431 72 H36 3.6564 5.9164 9.1152 H 1 noname 0.0441 73 H37 3.9621 6.1642 7.2687 H 1 noname 0.0441 74 H38 0.6322 1.5321 7.7175 H 1 noname 0.0292 75 H39 1.3848 2.4154 9.2067 H 1 noname 0.0292 76 H40 2.5548 8.1515 7.4459 H 1 noname 0.1222 77 H41 -1.2665 3.2569 8.7045 H 1 noname 0.0428 78 H42 -1.1738 1.3907 8.9742 H 1 noname 0.0428 79 H43 4.0140 8.3944 9.7459 H 1 noname 0.0428 80 H44 2.2809 9.1050 9.5101 H 1 noname 0.0428 81 H45 -0.4405 1.8883 11.2298 H 1 noname 0.1222 82 H46 3.0998 6.6107 10.9252 H 1 noname 0.0292 83 H47 2.4974 8.2416 11.6614 H 1 noname 0.0292 84 H48 -1.5996 4.3500 10.0762 H 1 noname 0.0441 85 H49 -1.7635 3.7529 11.8597 H 1 noname 0.0441 86 H50 0.6831 7.0466 11.9591 H 1 noname 0.0428 87 H51 0.4694 7.3813 10.1134 H 1 noname 0.0428 88 H52 -0.6507 5.9073 11.5691 H 1 noname 0.0441 89 H53 0.4120 4.5179 12.2795 H 1 noname 0.0441 90 H54 1.7407 4.9682 10.1019 H 1 noname 0.1222 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 11 15 2 15 12 16 1 16 13 17 1 17 14 18 2 18 15 18 1 19 16 19 1 20 17 20 1 21 18 21 1 22 19 22 1 23 20 22 1 24 21 23 1 25 23 24 1 26 23 25 1 27 24 26 1 28 25 27 1 29 26 28 1 30 27 29 1 31 28 30 1 32 29 31 1 33 30 32 1 34 31 33 1 35 32 34 1 36 33 35 1 37 34 36 1 38 35 36 1 39 2 37 1 40 2 38 1 41 3 39 1 42 3 40 1 43 4 41 1 44 4 42 1 45 5 43 1 46 5 44 1 47 6 45 1 48 6 46 1 49 8 47 1 50 9 48 1 51 9 49 1 52 10 50 1 53 11 51 1 54 12 52 1 55 12 53 1 56 13 54 1 57 14 55 1 58 15 56 1 59 16 57 1 60 16 58 1 61 17 59 1 62 17 60 1 63 19 61 1 64 19 62 1 65 20 63 1 66 20 64 1 67 21 65 1 68 21 66 1 69 22 67 1 70 24 68 1 71 24 69 1 72 25 70 1 73 25 71 1 74 26 72 1 75 26 73 1 76 27 74 1 77 27 75 1 78 28 76 1 79 29 77 1 80 29 78 1 81 30 79 1 82 30 80 1 83 31 81 1 84 32 82 1 85 32 83 1 86 33 84 1 87 33 85 1 88 34 86 1 89 34 87 1 90 35 88 1 91 35 89 1 92 36 90 1 @SUBSTRUCTURE 1 noname 1