@MOLECULE 71312985 49 50 1 SMALL USER_CHARGES @ATOM 1 O1 1.8009 -4.5217 3.0779 O.3 1 noname -0.2004 2 O2 -1.5886 -4.6197 4.4215 O.3 1 noname -0.3600 3 O3 3.9802 -4.6005 2.5153 O.2 1 noname -0.2476 4 O4 -6.7354 -6.5075 7.7057 O.2 1 noname -0.2466 5 N1 4.0257 -6.8020 4.3450 N.3 1 noname -0.3054 6 N2 -3.8536 -4.4652 4.8520 N.3 1 noname 0.0146 7 N3 -3.7444 -6.9300 4.9933 N.3 1 noname 0.0738 8 N4 -5.5083 -4.1753 6.3271 N.2 1 noname -0.2095 9 N5 -5.3631 -7.8437 6.4535 N.2 1 noname -0.1575 10 N6 -3.9470 -9.2708 5.2046 N.3 1 noname -0.1336 11 C1 4.4068 -4.6248 5.3863 C.3 1 noname -0.0220 12 C2 3.4185 -5.4991 4.6120 C.3 1 noname 0.0963 13 C3 4.7594 -5.3042 6.7111 C.3 1 noname -0.0608 14 C4 3.7714 -3.2613 5.6656 C.3 1 noname -0.0608 15 C5 3.0820 -4.8508 3.3478 C.2 1 noname 0.1497 16 C6 3.0812 -7.6375 3.6051 C.3 1 noname -0.0069 17 C7 0.7805 -4.8061 4.0237 C.3 1 noname 0.0799 18 C8 3.7166 -9.0009 3.3258 C.3 1 noname -0.0526 19 C9 -4.1981 -5.6799 5.3275 C.2 1 noname 0.0087 20 C10 -0.5683 -4.3354 3.4757 C.3 1 noname 0.0729 21 C11 -2.8404 -4.1828 3.9129 C.3 1 noname 0.1175 22 C12 -5.2295 -5.4840 6.2502 C.2 1 noname 0.0615 23 C13 -4.6713 -3.5720 5.4532 C.2 1 noname -0.0341 24 C14 -5.8284 -6.6190 6.8529 C.2 1 noname 0.1448 25 C15 -4.3427 -8.0360 5.5428 C.2 1 noname -0.0477 26 H1 5.3125 -4.4893 4.7951 H 1 noname 0.0318 27 H2 2.5128 -5.6346 5.2031 H 1 noname 0.0576 28 H3 4.8748 -6.6750 3.7908 H 1 noname 0.1230 29 H4 5.4636 -4.6813 7.2627 H 1 noname 0.0234 30 H5 3.8537 -5.4397 7.3022 H 1 noname 0.0234 31 H6 5.2121 -6.2756 6.5121 H 1 noname 0.0234 32 H7 4.4756 -2.6385 6.2172 H 1 noname 0.0234 33 H8 2.8657 -3.3968 6.2567 H 1 noname 0.0234 34 H9 3.5202 -2.7773 4.7218 H 1 noname 0.0234 35 H10 2.1755 -7.7729 4.1963 H 1 noname 0.0425 36 H11 2.8300 -7.1535 2.6613 H 1 noname 0.0425 37 H12 0.7436 -5.8800 4.2065 H 1 noname 0.0597 38 H13 0.9950 -4.2858 4.9571 H 1 noname 0.0597 39 H14 3.0125 -9.6238 2.7742 H 1 noname 0.0243 40 H15 3.9678 -9.4849 4.2696 H 1 noname 0.0243 41 H16 4.6223 -8.8654 2.7347 H 1 noname 0.0243 42 H17 -0.7828 -4.8557 2.5423 H 1 noname 0.0591 43 H18 -0.5314 -3.2614 3.2929 H 1 noname 0.0591 44 H19 -3.0549 -4.7031 2.9795 H 1 noname 0.0784 45 H20 -2.8035 -3.1089 3.7301 H 1 noname 0.0784 46 H21 -4.6584 -2.5686 5.2704 H 1 noname 0.1016 47 H22 -3.0058 -7.0318 4.3729 H 1 noname 0.0676 48 H23 -4.4774 -9.9239 5.6875 H 1 noname 0.1257 49 H24 -4.0668 -9.3987 4.2506 H 1 noname 0.1257 @BOND 1 1 15 1 2 1 17 1 3 2 20 1 4 2 21 1 5 3 15 2 6 4 24 2 7 12 5 1 8 5 16 1 9 5 28 1 10 6 19 1 11 6 21 1 12 6 23 1 13 7 19 1 14 7 25 1 15 7 47 1 16 8 22 1 17 8 23 2 18 9 24 1 19 9 25 2 20 10 25 1 21 10 48 1 22 10 49 1 23 11 12 1 24 11 13 1 25 11 14 1 26 11 26 1 27 12 15 1 28 12 27 1 29 13 29 1 30 13 30 1 31 13 31 1 32 14 32 1 33 14 33 1 34 14 34 1 35 16 18 1 36 16 35 1 37 16 36 1 38 17 20 1 39 17 37 1 40 17 38 1 41 18 39 1 42 18 40 1 43 18 41 1 44 19 22 2 45 20 42 1 46 20 43 1 47 21 44 1 48 21 45 1 49 22 24 1 50 23 46 1 @SUBSTRUCTURE 1 noname 1