@MOLECULE 50328602 68 74 1 SMALL USER_CHARGES @ATOM 1 O1 5.9266 0.4733 5.1175 O.2 1 noname -0.2762 2 C1 5.4459 1.5814 4.7960 C.2 1 noname 0.1014 3 N1 4.6215 1.6502 3.6758 N.3 1 noname -0.1148 4 C2 5.7605 2.7030 5.5800 C.2 1 noname 0.0510 5 C3 4.2417 2.9163 3.1555 C.2 1 noname 0.0144 6 C4 4.1783 0.3814 3.2708 C.2 1 noname -0.0166 7 C5 5.2107 3.9386 5.1949 C.2 1 noname 0.0024 8 C6 3.7362 3.2455 1.8436 C.2 1 noname 0.0165 9 C7 4.4533 4.0652 4.0091 C.2 1 noname 0.0113 10 C8 3.2534 -0.3335 4.1315 C.2 1 noname -0.0268 11 C9 4.6393 -0.2301 2.0512 C.2 1 noname -0.0268 12 C10 3.3309 4.6017 1.5388 C.2 1 noname 0.0401 13 C11 3.7581 2.3500 0.7630 C.2 1 noname -0.0116 14 C12 3.9940 5.3606 3.7075 C.2 1 noname 0.0094 15 C13 2.8682 -1.6629 3.8270 C.2 1 noname -0.0435 16 C14 4.1960 -1.5257 1.6845 C.2 1 noname -0.0435 17 N2 3.4326 5.5652 2.4906 N.2 1 noname -0.2436 18 C15 2.8947 5.0329 0.2495 C.2 1 noname -0.0082 19 C16 3.4503 2.7295 -0.5824 C.2 1 noname -0.0331 20 C17 3.3850 -2.2375 2.6301 C.2 1 noname -0.0441 21 C18 2.9772 4.0681 -0.7882 C.2 1 noname -0.0284 22 C19 3.7134 1.7996 -1.6679 C.2 1 noname -0.0129 23 C20 3.2155 -3.6963 2.4658 C.3 1 noname 0.0235 24 C21 2.9454 1.7532 -2.8768 C.2 1 noname 0.0035 25 C22 4.8271 0.8962 -1.5935 C.2 1 noname -0.0214 26 N3 4.3793 -4.4692 3.0092 N.3 1 noname -0.2965 27 N4 3.2905 0.9116 -3.9022 N.2 1 noname -0.2447 28 C23 5.1999 0.0558 -2.6425 C.2 1 noname 0.0063 29 C24 4.0657 -5.9336 3.1495 C.3 1 noname 0.0114 30 C25 5.7255 -4.1292 2.4312 C.3 1 noname 0.0114 31 C26 4.3857 0.0913 -3.8352 C.2 1 noname 0.0246 32 C27 6.4034 -0.6998 -2.5633 C.2 1 noname -0.0398 33 C28 5.1914 -6.9767 2.7363 C.3 1 noname 0.0108 34 C29 6.1712 -5.0594 1.2538 C.3 1 noname 0.0108 35 C30 4.7476 -0.7051 -4.9608 C.2 1 noname -0.0164 36 C31 6.7758 -1.4474 -3.7208 C.2 1 noname -0.0589 37 N5 6.1357 -6.5020 1.6658 N.3 1 noname -0.3037 38 C32 5.9532 -1.4692 -4.8862 C.2 1 noname -0.0523 39 C33 5.9906 -7.3442 0.4796 C.3 1 noname -0.0132 40 H1 6.4065 2.6177 6.4537 H 1 noname 0.0675 41 H2 5.3742 4.8124 5.8257 H 1 noname 0.0631 42 H3 2.8401 0.1369 5.0237 H 1 noname 0.0639 43 H4 5.3341 0.2953 1.3960 H 1 noname 0.0639 44 H5 4.0255 1.3154 0.9779 H 1 noname 0.0636 45 H6 4.0719 6.1934 4.4063 H 1 noname 0.0846 46 H7 2.2023 -2.2201 4.4860 H 1 noname 0.0626 47 H8 4.4664 -1.9547 0.7196 H 1 noname 0.0626 48 H9 2.5203 6.0403 0.0678 H 1 noname 0.0645 49 H10 2.6631 4.3687 -1.7877 H 1 noname 0.0629 50 H11 2.3536 -3.9674 3.0754 H 1 noname 0.0481 51 H12 3.2010 -3.8761 1.3908 H 1 noname 0.0481 52 H13 2.0664 2.3812 -3.0218 H 1 noname 0.0846 53 H14 5.4266 0.8451 -0.6846 H 1 noname 0.0636 54 H15 3.9105 -6.0645 4.2204 H 1 noname 0.0444 55 H16 3.2394 -6.0898 2.4560 H 1 noname 0.0444 56 H17 5.6074 -3.1309 2.0099 H 1 noname 0.0444 57 H18 6.4319 -4.2977 3.2440 H 1 noname 0.0444 58 H19 7.0114 -0.7056 -1.6586 H 1 noname 0.0629 59 H20 5.8227 -7.1188 3.6135 H 1 noname 0.0443 60 H21 4.6790 -7.8288 2.2898 H 1 noname 0.0443 61 H22 5.4262 -4.9598 0.4645 H 1 noname 0.0443 62 H23 7.2180 -4.8377 1.0463 H 1 noname 0.0443 63 H24 4.1210 -0.7292 -5.8524 H 1 noname 0.0645 64 H25 7.7074 -2.0133 -3.7147 H 1 noname 0.0622 65 H26 6.2517 -2.0821 -5.7367 H 1 noname 0.0623 66 H27 6.0264 -8.3935 0.7724 H 1 noname 0.0394 67 H28 5.0353 -7.1335 -0.0010 H 1 noname 0.0394 68 H29 6.8021 -7.1335 -0.2170 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 8 13 2 14 9 14 1 15 10 15 1 16 11 16 2 17 12 17 1 18 12 18 2 19 13 19 1 20 14 17 2 21 15 20 2 22 16 20 1 23 18 21 1 24 19 22 1 25 19 21 2 26 20 23 1 27 22 24 1 28 22 25 2 29 23 26 1 30 24 27 2 31 25 28 1 32 26 29 1 33 26 30 1 34 27 31 1 35 28 32 2 36 28 31 1 37 29 33 1 38 30 34 1 39 31 35 2 40 32 36 1 41 33 37 1 42 34 37 1 43 35 38 1 44 36 38 2 45 37 39 1 46 4 40 1 47 7 41 1 48 10 42 1 49 11 43 1 50 13 44 1 51 14 45 1 52 15 46 1 53 16 47 1 54 18 48 1 55 21 49 1 56 23 50 1 57 23 51 1 58 24 52 1 59 25 53 1 60 29 54 1 61 29 55 1 62 30 56 1 63 30 57 1 64 32 58 1 65 33 59 1 66 33 60 1 67 34 61 1 68 34 62 1 69 35 63 1 70 36 64 1 71 38 65 1 72 39 66 1 73 39 67 1 74 39 68 1 @SUBSTRUCTURE 1 noname 1