@MOLECULE 50336410 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 1.4753 -2.1725 -0.7799 O.2 1 noname -0.2747 2 C1 2.0695 -1.1857 -0.2946 C.2 1 noname 0.0978 3 N1 3.4208 -1.3117 0.1071 N.3 1 noname -0.1329 4 C2 1.3742 0.0590 -0.1517 C.2 1 noname 0.0316 5 C3 4.0837 -2.4888 0.0248 C.2 1 noname -0.0023 6 C4 -0.0144 0.0120 0.1606 C.2 1 noname 0.0622 7 C5 2.0652 1.2751 -0.4196 C.2 1 noname 0.0021 8 C6 5.4570 -2.4817 0.3567 C.2 1 noname 0.0287 9 C7 3.4923 -3.7540 -0.3624 C.2 1 noname -0.0073 10 N2 -0.6945 -1.1751 0.3955 N.2 1 noname -0.2537 11 C8 -0.7075 1.2673 0.2096 C.2 1 noname -0.0225 12 C9 1.3664 2.4980 -0.3558 C.2 1 noname -0.0363 13 N3 6.1332 -3.6844 0.2901 N.2 1 noname -0.2195 14 C10 4.1921 -4.9818 -0.4282 C.2 1 noname 0.0110 15 C11 -2.0231 -1.1972 0.6889 C.2 1 noname 0.0545 16 C12 -2.0817 1.2168 0.5151 C.2 1 noname 0.0438 17 C13 -0.0192 2.4928 -0.0411 C.2 1 noname -0.0120 18 C14 2.0597 3.7573 -0.6107 C.3 1 noname -0.0003 19 C15 5.5534 -4.8831 -0.0787 C.2 1 noname 0.0563 20 N4 -2.6727 0.0010 0.7412 N.2 1 noname -0.2488 21 C16 -2.7250 -2.4530 0.9377 C.3 1 noname 0.0665 22 N5 -2.8027 2.3442 0.5837 N.3 1 noname -0.1130 23 O2 6.3164 -5.9965 -0.1050 O.3 1 noname -0.2452 24 C17 6.2731 -6.6301 1.1651 C.3 1 noname 0.0440 25 H1 3.9372 -0.5233 0.4701 H 1 noname 0.1375 26 H2 3.1254 1.2698 -0.6726 H 1 noname 0.0634 27 H3 5.9803 -1.5735 0.6557 H 1 noname 0.0857 28 H4 2.4350 -3.7845 -0.6256 H 1 noname 0.0641 29 H5 3.7238 -5.9210 -0.7222 H 1 noname 0.0667 30 H6 -0.5593 3.4383 0.0084 H 1 noname 0.0633 31 H7 2.3187 4.2279 0.3378 H 1 noname 0.0279 32 H8 2.9686 3.5629 -1.1800 H 1 noname 0.0279 33 H9 1.4093 4.4214 -1.1800 H 1 noname 0.0279 34 H10 -2.8143 -2.6126 2.0123 H 1 noname 0.0312 35 H11 -3.7193 -2.4077 0.4934 H 1 noname 0.0312 36 H12 -2.1656 -3.2762 0.4934 H 1 noname 0.0312 37 H13 -2.3375 3.2403 0.6095 H 1 noname 0.1258 38 H14 -3.8113 2.2978 0.6095 H 1 noname 0.1258 39 H15 6.2777 -7.7119 1.0318 H 1 noname 0.0535 40 H16 7.1437 -6.3324 1.7495 H 1 noname 0.0535 41 H17 5.3648 -6.3324 1.6889 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 1 15 11 16 2 16 11 17 1 17 12 18 1 18 12 17 2 19 13 19 2 20 14 19 1 21 15 20 2 22 15 21 1 23 16 22 1 24 16 20 1 25 19 23 1 26 23 24 1 27 3 25 1 28 7 26 1 29 8 27 1 30 9 28 1 31 14 29 1 32 17 30 1 33 18 31 1 34 18 32 1 35 18 33 1 36 21 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 24 39 1 42 24 40 1 43 24 41 1 @SUBSTRUCTURE 1 noname 1