@MOLECULE DB04190 87 92 1 SMALL USER_CHARGES @ATOM 1 O1 6.7353 -2.9406 2.4908 O.3 1 noname -0.3622 2 C1 6.3089 -1.8081 3.2517 C.3 1 noname 0.1474 3 C2 5.8748 -4.0602 2.7365 C.3 1 noname 0.0729 4 C3 6.7235 -1.9407 4.6475 C.2 1 noname 0.0370 5 C4 6.8486 -0.5205 2.5871 C.3 1 noname 0.0910 6 C5 6.3159 -5.2299 1.9759 C.2 1 noname -0.0436 7 O2 6.1595 -2.9007 5.3565 O.3 1 noname -0.2564 8 N1 7.5864 -1.2055 5.2399 N.2 1 noname -0.2123 9 O3 6.3831 0.5377 3.4094 O.3 1 noname -0.3897 10 C6 6.3130 -0.2409 1.1676 C.3 1 noname 0.0104 11 C7 6.0381 -5.2922 0.5693 C.2 1 noname -0.0498 12 C8 7.0033 -6.2884 2.6595 C.2 1 noname -0.0498 13 C9 7.9024 -1.3928 6.5696 C.3 1 noname 0.1040 14 C10 7.1076 0.8455 0.3897 C.3 1 noname 0.1242 15 C11 6.4613 -6.4373 -0.1748 C.2 1 noname -0.0586 16 C12 7.4317 -7.4342 1.9170 C.2 1 noname -0.0586 17 C13 9.3413 -1.5935 6.7413 C.2 1 noname -0.0374 18 C14 7.5944 -0.1569 7.4577 C.3 1 noname 0.0847 19 O4 6.6619 0.9608 -0.9496 O.3 1 noname -0.3648 20 C15 6.8177 2.0843 1.0368 C.2 1 noname 0.0358 21 C16 7.1526 -7.4875 0.5124 C.2 1 noname -0.0611 22 C17 9.9145 -0.5634 7.5268 C.2 1 noname -0.0411 23 C18 10.1332 -2.6628 6.2190 C.2 1 noname -0.0476 24 O5 6.8153 0.8468 6.8122 O.3 1 noname -0.3901 25 C19 8.9347 0.4353 7.9391 C.3 1 noname 0.0011 26 C20 7.3542 0.0372 -1.7939 C.3 1 noname 0.0728 27 O6 5.7184 2.0757 1.7675 O.3 1 noname -0.2570 28 N2 7.4379 3.1963 1.0300 N.2 1 noname -0.2132 29 C21 11.3036 -0.5419 7.8405 C.2 1 noname -0.0528 30 C22 11.5256 -2.6518 6.5325 C.2 1 noname -0.0579 31 C23 6.8474 0.2215 -3.1522 C.2 1 noname -0.0436 32 C24 6.8673 4.0524 1.9584 C.3 1 noname 0.1040 33 C25 12.0980 -1.6124 7.3304 C.2 1 noname -0.0593 34 C26 7.3057 1.3462 -3.9176 C.2 1 noname -0.0498 35 C27 5.8869 -0.7091 -3.6724 C.2 1 noname -0.0498 36 C28 7.3622 3.9669 3.3386 C.2 1 noname -0.0374 37 C29 7.0696 5.5656 1.7697 C.3 1 noname 0.0847 38 C30 6.7851 1.5526 -5.2322 C.2 1 noname -0.0586 39 C31 5.3618 -0.5033 -4.9870 C.2 1 noname -0.0586 40 C32 7.0599 5.1787 3.9921 C.2 1 noname -0.0411 41 C33 8.1260 2.9441 3.9708 C.2 1 noname -0.0476 42 O7 8.4690 5.9112 1.6991 O.3 1 noname -0.3901 43 C34 6.4402 6.1204 3.0667 C.3 1 noname 0.0011 44 C35 5.8192 0.6255 -5.7425 C.2 1 noname -0.0611 45 C36 7.4612 5.4276 5.3246 C.2 1 noname -0.0528 46 C37 8.5670 3.1860 5.3045 C.2 1 noname -0.0579 47 C38 8.2270 4.4041 5.9762 C.2 1 noname -0.0593 48 H1 5.2193 -1.8259 3.2752 H 1 noname 0.0721 49 H2 5.9920 -4.3064 3.7918 H 1 noname 0.0618 50 H3 4.8956 -3.7807 2.3475 H 1 noname 0.0618 51 H4 7.9370 -0.5558 2.5394 H 1 noname 0.0633 52 H5 6.2690 -2.7143 6.2919 H 1 noname 0.2196 53 H6 6.4894 0.2962 4.3324 H 1 noname 0.2105 54 H7 6.4537 -1.1686 0.6129 H 1 noname 0.0325 55 H8 5.3107 0.1643 1.3067 H 1 noname 0.0325 56 H9 5.5113 -4.4782 0.0714 H 1 noname 0.0626 57 H10 7.1978 -6.2230 3.7300 H 1 noname 0.0626 58 H11 7.3077 -2.2849 6.7663 H 1 noname 0.0630 59 H12 8.1797 0.6579 0.3295 H 1 noname 0.0694 60 H13 6.2611 -6.5082 -1.2439 H 1 noname 0.0622 61 H14 7.9598 -8.2497 2.4113 H 1 noname 0.0622 62 H15 6.9233 -0.4347 8.2704 H 1 noname 0.0629 63 H16 7.4783 -8.3595 -0.0546 H 1 noname 0.0622 64 H17 9.6944 -3.4520 5.6085 H 1 noname 0.0626 65 H18 6.3889 1.3960 7.4742 H 1 noname 0.2105 66 H19 9.1424 1.3434 7.3730 H 1 noname 0.0343 67 H20 8.9382 0.4596 9.0288 H 1 noname 0.0343 68 H21 8.4035 0.3320 -1.7913 H 1 noname 0.0618 69 H22 7.0684 -0.9633 -1.4690 H 1 noname 0.0618 70 H23 5.9529 2.0775 2.6984 H 1 noname 0.2196 71 H24 11.7382 0.2561 8.4426 H 1 noname 0.0625 72 H25 12.1634 -3.4514 6.1557 H 1 noname 0.0622 73 H26 5.8909 3.6122 1.7559 H 1 noname 0.0630 74 H27 13.1644 -1.6367 7.5548 H 1 noname 0.0622 75 H28 8.0414 2.0363 -3.5047 H 1 noname 0.0626 76 H29 5.5603 -1.5614 -3.0766 H 1 noname 0.0626 77 H30 6.6930 5.9721 0.8310 H 1 noname 0.0629 78 H31 7.1177 2.3991 -5.8330 H 1 noname 0.0622 79 H32 4.6280 -1.1928 -5.4045 H 1 noname 0.0622 80 H33 8.3635 2.0138 3.4548 H 1 noname 0.0626 81 H34 8.8223 5.9984 2.5875 H 1 noname 0.2105 82 H35 6.8301 7.1170 3.2739 H 1 noname 0.0343 83 H36 5.3643 5.9459 3.0636 H 1 noname 0.0343 84 H37 5.4173 0.7851 -6.7430 H 1 noname 0.0622 85 H38 7.1942 6.3594 5.8233 H 1 noname 0.0625 86 H39 9.1688 2.4338 5.8145 H 1 noname 0.0622 87 H40 8.5577 4.5551 7.0038 H 1 noname 0.0622 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 12 1 12 13 8 1 13 10 14 1 14 11 15 1 15 12 16 2 16 13 17 1 17 13 18 1 18 14 19 1 19 14 20 1 20 15 21 2 21 16 21 1 22 17 22 2 23 17 23 1 24 18 24 1 25 18 25 1 26 19 26 1 27 20 27 1 28 20 28 2 29 22 29 1 30 22 25 1 31 23 30 2 32 26 31 1 33 32 28 1 34 29 33 2 35 30 33 1 36 31 34 2 37 31 35 1 38 32 36 1 39 32 37 1 40 34 38 1 41 35 39 2 42 36 40 2 43 36 41 1 44 37 42 1 45 37 43 1 46 38 44 2 47 39 44 1 48 40 45 1 49 40 43 1 50 41 46 2 51 45 47 2 52 46 47 1 53 2 48 1 54 3 49 1 55 3 50 1 56 5 51 1 57 7 52 1 58 9 53 1 59 10 54 1 60 10 55 1 61 11 56 1 62 12 57 1 63 13 58 1 64 14 59 1 65 15 60 1 66 16 61 1 67 18 62 1 68 21 63 1 69 23 64 1 70 24 65 1 71 25 66 1 72 25 67 1 73 26 68 1 74 26 69 1 75 27 70 1 76 29 71 1 77 30 72 1 78 32 73 1 79 33 74 1 80 34 75 1 81 35 76 1 82 37 77 1 83 38 78 1 84 39 79 1 85 41 80 1 86 42 81 1 87 43 82 1 88 43 83 1 89 44 84 1 90 45 85 1 91 46 86 1 92 47 87 1 @SUBSTRUCTURE 1 noname 1