@MOLECULE DB04616 70 74 1 SMALL USER_CHARGES @ATOM 1 N1 0.0379 -0.6526 0.9836 N.2 1 noname -0.2913 2 C1 -0.4538 -0.0904 2.1156 C.2 1 noname 0.0233 3 C2 0.1581 0.0229 -0.1846 C.2 1 noname -0.0111 4 C3 -0.7960 1.3096 2.1284 C.2 1 noname -0.0407 5 C4 -0.6570 -0.9172 3.2566 C.2 1 noname -0.0172 6 C5 -0.2263 1.3950 -0.2629 C.2 1 noname -0.0446 7 C6 0.6059 -0.7353 -1.3820 C.3 1 noname 0.0388 8 C7 -0.6251 2.0534 0.9315 C.2 1 noname -0.0170 9 C8 -1.3220 1.9000 3.3271 C.2 1 noname -0.0377 10 C9 -1.2055 -0.3131 4.4237 C.2 1 noname -0.0456 11 C10 -0.3125 2.1020 -1.5895 C.3 1 noname 0.0160 12 C11 -0.3041 -0.3507 -2.5803 C.3 1 noname -0.0474 13 N2 -0.8369 3.3954 0.9187 N.3 1 noname -0.1396 14 C12 -1.5263 1.0744 4.4636 C.2 1 noname -0.0582 15 C13 -0.2991 1.1840 -2.8505 C.3 1 noname -0.0487 16 C14 0.2746 4.2109 1.2157 C.3 1 noname 0.0000 17 C15 -0.1050 5.6764 1.1738 C.3 1 noname -0.0403 18 C16 1.1677 6.4323 1.5195 C.3 1 noname -0.0521 19 C17 0.8280 7.9137 1.4807 C.3 1 noname -0.0532 20 C18 2.1040 8.6614 1.8265 C.3 1 noname -0.0532 21 C19 1.8291 10.1513 1.8038 C.3 1 noname -0.0521 22 C20 3.1602 10.7998 2.1609 C.3 1 noname -0.0403 23 C21 2.7611 12.2467 2.1046 C.3 1 noname 0.0000 24 N3 3.7165 13.2426 2.3699 N.3 1 noname -0.1396 25 C22 3.4926 14.5925 2.3352 C.2 1 noname -0.0102 26 C23 4.5595 15.4629 2.7310 C.2 1 noname -0.0270 27 C24 2.2034 15.1660 2.0387 C.2 1 noname -0.0419 28 C25 4.3057 16.8994 2.7430 C.2 1 noname 0.0354 29 C26 5.8006 14.9551 3.2477 C.2 1 noname -0.0360 30 C27 2.0172 16.5498 2.0244 C.2 1 noname -0.0099 31 N4 3.0731 17.3669 2.3374 N.2 1 noname -0.2830 32 C28 5.2525 17.8174 3.2847 C.2 1 noname -0.0155 33 C29 6.6990 15.8594 3.8560 C.2 1 noname -0.0586 34 C30 6.4187 17.2706 3.8763 C.2 1 noname -0.0464 35 H1 -0.4014 -1.9767 3.2374 H 1 noname 0.0645 36 H2 1.6136 -0.3846 -1.6051 H 1 noname 0.0332 37 H3 0.4323 -1.7879 -1.1584 H 1 noname 0.0332 38 H4 -1.5633 2.9619 3.3736 H 1 noname 0.0630 39 H5 -1.3838 -0.9269 5.3066 H 1 noname 0.0623 40 H6 -1.2876 2.5890 -1.5803 H 1 noname 0.0317 41 H7 0.5959 2.7020 -1.6425 H 1 noname 0.0317 42 H8 0.1393 -0.8173 -3.4600 H 1 noname 0.0270 43 H9 -1.3213 -0.6053 -2.2827 H 1 noname 0.0270 44 H10 -1.7539 3.7603 0.7041 H 1 noname 0.1281 45 H11 -1.9335 1.5101 5.3760 H 1 noname 0.0622 46 H12 -1.2370 1.3888 -3.3668 H 1 noname 0.0270 47 H13 0.6508 1.3865 -3.3451 H 1 noname 0.0270 48 H14 0.5417 3.9664 2.2437 H 1 noname 0.0432 49 H15 0.9856 4.0291 0.4098 H 1 noname 0.0432 50 H16 -0.3656 5.9198 0.1438 H 1 noname 0.0279 51 H17 -0.8234 5.8535 1.9742 H 1 noname 0.0279 52 H18 1.4221 6.1847 2.5501 H 1 noname 0.0267 53 H19 1.8846 6.2428 0.7206 H 1 noname 0.0267 54 H20 0.5739 8.1629 0.4504 H 1 noname 0.0266 55 H21 0.1121 8.1049 2.2801 H 1 noname 0.0266 56 H22 2.3537 8.4027 2.8555 H 1 noname 0.0266 57 H23 2.8158 8.4601 1.0259 H 1 noname 0.0266 58 H24 1.5879 10.4277 0.7774 H 1 noname 0.0267 59 H25 1.1252 10.3701 2.6068 H 1 noname 0.0267 60 H26 3.4122 10.5484 3.1911 H 1 noname 0.0279 61 H27 3.8754 10.6050 1.3618 H 1 noname 0.0279 62 H28 2.4831 12.4415 1.0688 H 1 noname 0.0432 63 H29 2.0303 12.3879 2.9008 H 1 noname 0.0432 64 H30 4.6563 12.9605 2.6089 H 1 noname 0.1281 65 H31 1.3431 14.5339 1.8186 H 1 noname 0.0655 66 H32 6.0572 13.8979 3.1792 H 1 noname 0.0630 67 H33 1.0528 16.9898 1.7702 H 1 noname 0.0839 68 H34 5.0911 18.8948 3.2480 H 1 noname 0.0645 69 H35 7.6094 15.4678 4.3100 H 1 noname 0.0622 70 H36 7.1180 17.9530 4.3594 H 1 noname 0.0623 @BOND 1 1 2 1 2 1 3 2 3 2 4 1 4 2 5 2 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 2 9 5 10 1 10 6 11 1 11 6 8 2 12 7 12 1 13 8 13 1 14 9 14 1 15 10 14 2 16 11 15 1 17 12 15 1 18 13 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 25 27 2 30 26 28 1 31 26 29 2 32 27 30 1 33 28 31 1 34 28 32 2 35 29 33 1 36 30 31 2 37 32 34 1 38 33 34 2 39 5 35 1 40 7 36 1 41 7 37 1 42 9 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 14 45 1 50 15 46 1 51 15 47 1 52 16 48 1 53 16 49 1 54 17 50 1 55 17 51 1 56 18 52 1 57 18 53 1 58 19 54 1 59 19 55 1 60 20 56 1 61 20 57 1 62 21 58 1 63 21 59 1 64 22 60 1 65 22 61 1 66 23 62 1 67 23 63 1 68 24 64 1 69 27 65 1 70 29 66 1 71 30 67 1 72 32 68 1 73 33 69 1 74 34 70 1 @SUBSTRUCTURE 1 noname 1