@MOLECULE 71587416 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 5.0935 -0.1681 -1.7023 O.3 1 noname -0.1489 2 O2 1.1250 -5.5845 1.8686 O.3 1 noname -0.1502 3 O3 7.2754 -0.0595 -1.1814 O.2 1 noname -0.2510 4 O4 1.3558 -7.5557 2.8851 O.2 1 noname -0.2510 5 N1 0.2456 0.3360 -0.5061 N.2 1 noname -0.2518 6 C1 2.5032 -0.5679 -0.3656 C.3 1 noname 0.0750 7 C2 2.6932 -0.6476 -1.8515 C.2 1 noname -0.0076 8 C3 2.0967 -1.8597 0.2547 C.2 1 noname -0.0507 9 C4 1.5150 0.4781 -0.0524 C.2 1 noname 0.0065 10 C5 3.9466 -0.3583 -2.4565 C.2 1 noname 0.0123 11 C6 1.6307 -1.0542 -2.7197 C.2 1 noname -0.0423 12 C7 2.9306 -2.4350 1.2417 C.2 1 noname -0.0376 13 C8 0.8684 -2.5186 -0.0659 C.2 1 noname -0.0376 14 C9 1.8195 1.6333 0.6937 C.2 1 noname -0.0237 15 C10 4.0318 -0.3675 -3.8728 C.2 1 noname -0.0174 16 C11 2.5296 -3.6135 1.8827 C.2 1 noname -0.0159 17 C12 0.5414 -3.7674 0.4600 C.2 1 noname -0.0159 18 C13 1.8054 -1.2876 -4.0875 C.2 1 noname -0.0624 19 C14 1.3968 -4.3286 1.4204 C.2 1 noname 0.0093 20 C15 3.0288 -0.9564 -4.6695 C.2 1 noname -0.0502 21 C16 0.8072 2.5843 0.9220 C.2 1 noname -0.0417 22 C17 -0.7566 1.2082 -0.3169 C.2 1 noname -0.0033 23 C18 -0.4908 2.3737 0.4129 C.2 1 noname -0.0313 24 C19 6.4085 -0.5343 -1.9540 C.2 1 noname 0.1564 25 C20 1.9367 -6.5944 2.3335 C.2 1 noname 0.1562 26 C21 6.8378 -1.4684 -3.0301 C.3 1 noname 0.0224 27 C22 3.3991 -6.6781 2.1269 C.3 1 noname 0.0224 28 H1 3.4358 -0.2487 0.1105 H 1 noname 0.0469 29 H2 0.6791 -1.1522 -2.4076 H 1 noname 0.0626 30 H3 3.8292 -2.0060 1.5015 H 1 noname 0.0626 31 H4 0.1515 -2.1202 -0.6684 H 1 noname 0.0626 32 H5 2.7602 1.7921 1.0642 H 1 noname 0.0642 33 H6 4.8731 0.0145 -4.3245 H 1 noname 0.0650 34 H7 3.0731 -3.9401 2.6956 H 1 noname 0.0650 35 H8 -0.2905 -4.2590 0.1219 H 1 noname 0.0650 36 H9 1.0503 -1.6704 -4.6514 H 1 noname 0.0622 37 H10 3.2095 -1.1492 -5.6583 H 1 noname 0.0623 38 H11 1.0195 3.4297 1.4567 H 1 noname 0.0623 39 H12 -1.6802 1.0036 -0.7101 H 1 noname 0.0839 40 H13 -1.2340 3.0508 0.5676 H 1 noname 0.0638 41 H14 7.4752 -2.2755 -2.6521 H 1 noname 0.0336 42 H15 5.9671 -1.8912 -3.5418 H 1 noname 0.0336 43 H16 7.4768 -0.9172 -3.7200 H 1 noname 0.0336 44 H17 3.6138 -6.7112 1.0587 H 1 noname 0.0336 45 H18 3.7822 -7.5808 2.6027 H 1 noname 0.0336 46 H19 3.8789 -5.8038 2.5669 H 1 noname 0.0336 @BOND 1 1 10 1 2 1 24 1 3 2 19 1 4 2 25 1 5 3 24 2 6 4 25 2 7 5 9 1 8 5 22 2 9 6 7 1 10 6 8 1 11 6 9 1 12 6 28 1 13 7 10 1 14 7 11 2 15 8 12 2 16 8 13 1 17 9 14 2 18 10 15 2 19 11 18 1 20 11 29 1 21 12 16 1 22 12 30 1 23 13 17 2 24 13 31 1 25 14 21 1 26 14 32 1 27 15 20 1 28 15 33 1 29 16 19 2 30 16 34 1 31 17 19 1 32 17 35 1 33 18 20 2 34 18 36 1 35 20 37 1 36 21 23 2 37 21 38 1 38 22 23 1 39 22 39 1 40 23 40 1 41 24 26 1 42 25 27 1 43 26 41 1 44 26 42 1 45 26 43 1 46 27 44 1 47 27 45 1 48 27 46 1 @SUBSTRUCTURE 1 noname 1