@MOLECULE 118536027 48 49 1 SMALL USER_CHARGES @ATOM 1 O1 0.9147 -0.1378 1.9242 O.3 1 noname -0.2793 2 O2 1.2039 1.9362 -3.1399 O.3 1 noname -0.2798 3 O3 -6.9081 -1.0154 1.8264 O.3 1 noname -0.2753 4 N1 -2.9411 -1.8937 0.6288 N.3 1 noname -0.3122 5 C1 -0.6757 -1.2954 -0.0637 C.3 1 noname 0.0249 6 C2 -2.0511 -0.7679 0.3497 C.3 1 noname -0.0003 7 C3 0.2131 -0.1712 -0.3425 C.2 1 noname -0.0270 8 C4 -4.2553 -1.3896 1.0239 C.3 1 noname 0.0232 9 C5 0.9859 0.3731 0.6766 C.2 1 noname -0.0190 10 C6 0.2865 0.3549 -1.6270 C.2 1 noname -0.0267 11 C7 1.9055 1.9695 -0.8733 C.2 1 noname -0.0271 12 C8 1.1326 1.4253 -1.8924 C.2 1 noname -0.0216 13 C9 -5.1442 -2.5138 1.3027 C.2 1 noname -0.0191 14 C10 1.8321 1.4434 0.4112 C.2 1 noname -0.0291 15 C11 -6.4559 -2.2810 1.6991 C.2 1 noname 0.0077 16 C12 2.7943 3.0938 -1.1520 C.3 1 noname 0.0099 17 C13 -4.6786 -3.8169 1.1716 C.2 1 noname -0.0436 18 C14 -7.3021 -3.3514 1.9645 C.2 1 noname -0.0289 19 C15 -5.5248 -4.8873 1.4370 C.2 1 noname -0.0706 20 C16 -6.8365 -4.6545 1.8334 C.2 1 noname -0.0516 21 C17 1.8780 -1.1711 2.0682 C.3 1 noname 0.0423 22 C18 0.2405 2.9694 -3.2840 C.3 1 noname 0.0423 23 C19 -6.6777 -0.5615 3.1521 C.3 1 noname 0.0423 24 H1 -0.7761 -1.9097 -0.9585 H 1 noname 0.0330 25 H2 -0.2590 -1.8963 0.7446 H 1 noname 0.0330 26 H3 -2.4678 -0.1670 -0.4586 H 1 noname 0.0431 27 H4 -1.9507 -0.1536 1.2445 H 1 noname 0.0431 28 H5 -2.5504 -2.4570 1.3868 H 1 noname 0.1225 29 H6 -4.6721 -0.7887 0.2156 H 1 noname 0.0479 30 H7 -4.1549 -0.7753 1.9187 H 1 noname 0.0479 31 H8 -0.2807 -0.0445 -2.3748 H 1 noname 0.0654 32 H9 2.3992 1.8428 1.1591 H 1 noname 0.0653 33 H10 2.5077 3.9452 -0.5347 H 1 noname 0.0280 34 H11 2.7169 3.3658 -2.2047 H 1 noname 0.0280 35 H12 3.8218 2.8097 -0.9247 H 1 noname 0.0280 36 H13 -3.7160 -3.9878 0.8807 H 1 noname 0.0626 37 H14 -8.2647 -3.1805 2.2554 H 1 noname 0.0650 38 H15 -5.1831 -5.8435 1.3408 H 1 noname 0.0622 39 H16 -7.4575 -5.4399 2.0282 H 1 noname 0.0623 40 H17 1.8205 -1.5836 3.0755 H 1 noname 0.0535 41 H18 1.6781 -1.9582 1.3413 H 1 noname 0.0535 42 H19 2.8750 -0.7645 1.8985 H 1 noname 0.0535 43 H20 0.2981 3.3820 -4.2913 H 1 noname 0.0535 44 H21 -0.7565 2.5629 -3.1143 H 1 noname 0.0535 45 H22 0.4405 3.7566 -2.5570 H 1 noname 0.0535 46 H23 -7.0428 0.4604 3.2549 H 1 noname 0.0535 47 H24 -7.2044 -1.2079 3.8541 H 1 noname 0.0535 48 H25 -5.6090 -0.5887 3.3648 H 1 noname 0.0535 @BOND 1 1 9 1 2 1 21 1 3 2 12 1 4 2 22 1 5 3 15 1 6 3 23 1 7 4 6 1 8 4 8 1 9 4 28 1 10 5 6 1 11 5 7 1 12 5 24 1 13 5 25 1 14 6 26 1 15 6 27 1 16 7 9 2 17 7 10 1 18 8 13 1 19 8 29 1 20 8 30 1 21 9 14 1 22 10 12 2 23 10 31 1 24 11 12 1 25 11 14 2 26 11 16 1 27 13 15 1 28 13 17 2 29 14 32 1 30 15 18 2 31 16 33 1 32 16 34 1 33 16 35 1 34 17 19 1 35 17 36 1 36 18 20 1 37 18 37 1 38 19 20 2 39 19 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 21 42 1 44 22 43 1 45 22 44 1 46 22 45 1 47 23 46 1 48 23 47 1 49 23 48 1 @SUBSTRUCTURE 1 noname 1