@MOLECULE 158982-15-1 46 48 1 SMALL USER_CHARGES @ATOM 1 C1 -4.7921 -1.7316 -1.3449 C.3 1 noname -0.0463 2 C2 -4.1586 -0.9058 -0.1951 C.3 1 noname -0.0260 3 C3 -4.8036 -1.2249 1.1800 C.3 1 noname -0.0463 4 N1 -2.7242 -1.0755 -0.1864 N.3 1 noname 0.0459 5 C4 -2.0294 -2.2113 0.0629 C.2 1 noname -0.0325 6 N2 -0.6999 -2.0236 -0.0496 N.2 1 noname -0.2270 7 C5 -0.5451 -0.7330 -0.3710 C.2 1 noname -0.0213 8 C6 -1.7989 -0.1346 -0.4482 C.2 1 noname 0.1222 9 N3 -1.9293 1.1806 -0.7534 N.2 1 noname -0.2576 10 C7 -0.8164 1.9297 -0.9978 C.2 1 noname 0.0805 11 N4 0.4145 1.3515 -0.9252 N.2 1 noname -0.2695 12 C8 0.6059 0.0372 -0.6176 C.2 1 noname 0.0688 13 N5 1.8506 -0.5095 -0.5513 N.3 1 noname -0.0894 14 C9 3.0609 0.2562 -0.5783 C.3 1 noname 0.0266 15 C10 4.2761 -0.5832 -0.4007 C.2 1 noname -0.0486 16 C11 5.3448 -0.5352 -1.3300 C.2 1 noname -0.0531 17 C12 6.5037 -1.3099 -1.1338 C.2 1 noname -0.0594 18 C13 6.6077 -2.1494 -0.0102 C.2 1 noname -0.0613 19 C14 5.5595 -2.2011 0.9254 C.2 1 noname -0.0594 20 C15 4.4048 -1.4196 0.7340 C.2 1 noname -0.0531 21 N6 -0.8542 3.2407 -1.3293 N.3 1 noname -0.0681 22 C16 -2.0305 4.0417 -1.4416 C.3 1 noname 0.0262 23 C17 -1.7059 5.3309 -2.2252 C.3 1 noname 0.0562 24 O1 -2.8213 6.2142 -2.2230 O.3 1 noname -0.3949 25 H1 -4.6764 -2.7949 -1.1350 H 1 noname 0.0249 26 H2 -5.8520 -1.4901 -1.4244 H 1 noname 0.0249 27 H3 -4.2931 -1.4901 -2.2834 H 1 noname 0.0249 28 H4 -4.2850 0.1601 -0.3850 H 1 noname 0.0504 29 H5 -4.8648 -2.3053 1.3107 H 1 noname 0.0249 30 H6 -4.1936 -0.7968 1.9755 H 1 noname 0.0249 31 H7 -5.8052 -0.7968 1.2197 H 1 noname 0.0249 32 H8 -2.4870 -3.1656 0.3238 H 1 noname 0.1016 33 H9 1.8769 -1.5167 -0.4799 H 1 noname 0.1300 34 H10 3.1138 0.6779 -1.5820 H 1 noname 0.0482 35 H11 3.0049 0.9158 0.2877 H 1 noname 0.0482 36 H12 5.2743 0.1068 -2.2080 H 1 noname 0.0626 37 H13 7.3215 -1.2598 -1.8528 H 1 noname 0.0622 38 H14 7.4995 -2.7591 0.1353 H 1 noname 0.0622 39 H15 5.6421 -2.8474 1.7993 H 1 noname 0.0622 40 H16 3.6031 -1.4624 1.4712 H 1 noname 0.0626 41 H17 0.0536 3.6473 -1.5042 H 1 noname 0.1312 42 H18 -2.7271 3.4507 -2.0363 H 1 noname 0.0456 43 H19 -2.2878 4.3224 -0.4202 H 1 noname 0.0456 44 H20 -0.9221 5.8630 -1.6861 H 1 noname 0.0577 45 H21 -1.5609 5.0605 -3.2711 H 1 noname 0.0577 46 H22 -3.0710 6.4120 -1.3174 H 1 noname 0.2100 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 4 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 12 2 13 7 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 2 18 16 17 1 19 17 18 2 20 18 19 1 21 19 20 2 22 15 20 1 23 10 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 1 25 1 28 1 26 1 29 1 27 1 30 2 28 1 31 3 29 1 32 3 30 1 33 3 31 1 34 5 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 19 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 24 46 1 @SUBSTRUCTURE 1 noname 1