@MOLECULE DB01850 53 53 1 SMALL USER_CHARGES @ATOM 1 O1 2.6617 -6.3228 -4.3203 O.2 1 noname -0.2543 2 C1 1.9668 -5.2964 -4.4824 C.2 1 noname 0.1372 3 O2 2.1532 -4.5202 -5.5711 O.3 1 noname -0.2176 4 C2 0.9537 -4.9372 -3.4945 C.3 1 noname 0.0607 5 C3 -0.4217 -4.9028 -4.1638 C.3 1 noname 0.0348 6 C4 1.2733 -3.5579 -2.9146 C.3 1 noname -0.0513 7 N1 -0.7271 -6.2208 -4.7179 N.3 1 noname -0.3237 8 C5 -1.4141 -4.5509 -3.1961 C.2 1 noname -0.0647 9 C6 -2.6912 -4.4600 -3.5561 C.2 1 noname -0.0625 10 C7 -3.6141 -4.1328 -2.6561 C.2 1 noname -0.0636 11 C8 -3.4443 -4.4631 -1.3791 C.2 1 noname -0.0691 12 C9 -4.7891 -3.4257 -3.0616 C.3 1 noname -0.0401 13 C10 -4.5060 -4.0867 -0.3438 C.3 1 noname 0.0011 14 C11 -3.8813 -3.1847 0.7226 C.3 1 noname 0.0672 15 C12 -5.0124 -5.2733 0.2728 C.3 1 noname -0.0565 16 O3 -4.8667 -2.8352 1.6835 O.3 1 noname -0.3803 17 C13 -3.3394 -1.9150 0.0629 C.3 1 noname 0.0216 18 C14 -5.9290 -2.1446 1.0424 C.3 1 noname 0.0360 19 C15 -2.7433 -1.0543 1.0804 C.2 1 noname -0.0559 20 C16 -3.5225 -0.1046 1.7308 C.2 1 noname -0.0619 21 C17 -1.3965 -1.1845 1.3988 C.2 1 noname -0.0619 22 C18 -2.9550 0.7149 2.6996 C.2 1 noname -0.0624 23 C19 -0.8290 -0.3650 2.3675 C.2 1 noname -0.0624 24 C20 -1.6082 0.5847 3.0179 C.2 1 noname -0.0670 25 H1 2.2852 -5.0767 -6.3421 H 1 noname 0.2213 26 H2 0.9845 -5.6993 -2.7158 H 1 noname 0.0425 27 H3 -0.4791 -4.1641 -4.9633 H 1 noname 0.0515 28 H4 1.2613 -3.6097 -1.8259 H 1 noname 0.0239 29 H5 2.2602 -3.2415 -3.2524 H 1 noname 0.0239 30 H6 0.5262 -2.8397 -3.2524 H 1 noname 0.0239 31 H7 -1.6847 -6.4786 -4.9093 H 1 noname 0.1190 32 H8 0.0195 -6.8735 -4.9093 H 1 noname 0.1190 33 H9 -1.1896 -4.3452 -2.1495 H 1 noname 0.0592 34 H10 -2.9814 -4.6538 -4.5888 H 1 noname 0.0622 35 H11 -2.5123 -4.9980 -1.1961 H 1 noname 0.0582 36 H12 -5.3373 -3.0958 -2.1791 H 1 noname 0.0279 37 H13 -4.5039 -2.5586 -3.6573 H 1 noname 0.0279 38 H14 -5.4217 -4.0837 -3.6573 H 1 noname 0.0279 39 H15 -5.3637 -3.6061 -0.8144 H 1 noname 0.0370 40 H16 -3.1034 -3.7068 1.2797 H 1 noname 0.0612 41 H17 -4.9672 -5.1673 1.3567 H 1 noname 0.0237 42 H18 -6.0466 -5.4293 -0.0341 H 1 noname 0.0237 43 H19 -4.4095 -6.1280 -0.0341 H 1 noname 0.0237 44 H20 -2.5230 -2.2093 -0.5965 H 1 noname 0.0342 45 H21 -4.1901 -1.3625 -0.3361 H 1 noname 0.0342 46 H22 -6.5897 -1.7150 1.7954 H 1 noname 0.0529 47 H23 -5.5212 -1.3482 0.4199 H 1 noname 0.0529 48 H24 -6.4914 -2.8404 0.4199 H 1 noname 0.0529 49 H25 -4.5786 -0.0025 1.4812 H 1 noname 0.0625 50 H26 -0.7855 -1.9292 0.8887 H 1 noname 0.0625 51 H27 -3.5660 1.4596 3.2096 H 1 noname 0.0622 52 H28 0.2272 -0.4671 2.6171 H 1 noname 0.0622 53 H29 -1.1631 1.2272 3.7776 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 8 9 2 9 9 10 1 10 10 11 2 11 10 12 1 12 11 13 1 13 13 14 1 14 13 15 1 15 14 16 1 16 14 17 1 17 16 18 1 18 17 19 1 19 19 20 2 20 19 21 1 21 20 22 1 22 21 23 2 23 22 24 2 24 23 24 1 25 3 25 1 26 4 26 1 27 5 27 1 28 6 28 1 29 6 29 1 30 6 30 1 31 7 31 1 32 7 32 1 33 8 33 1 34 9 34 1 35 11 35 1 36 12 36 1 37 12 37 1 38 12 38 1 39 13 39 1 40 14 40 1 41 15 41 1 42 15 42 1 43 15 43 1 44 17 44 1 45 17 45 1 46 18 46 1 47 18 47 1 48 18 48 1 49 20 49 1 50 21 50 1 51 22 51 1 52 23 52 1 53 24 53 1 @SUBSTRUCTURE 1 noname 1