@MOLECULE 71587889 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2729 0.2586 -5.6982 O.3 1 noname -0.2026 2 O2 -2.2175 -1.7138 -6.7944 O.2 1 noname -0.2548 3 C1 -2.1844 2.4230 -0.5103 C.3 1 noname -0.0250 4 C2 -2.1812 1.0550 -1.2683 C.3 1 noname 0.0029 5 C3 -2.2092 2.0938 1.0179 C.3 1 noname -0.0437 6 C4 -3.1915 0.0812 -0.8605 C.2 1 noname -0.0751 7 C5 -3.3566 1.1124 1.3985 C.3 1 noname -0.0342 8 C6 -0.8760 3.2225 -0.8581 C.3 1 noname -0.0590 9 C7 -3.4632 3.2379 -0.8960 C.3 1 noname -0.0590 10 C8 -3.6969 0.1202 0.3923 C.2 1 noname -0.0797 11 C9 -2.2907 1.2881 -2.7159 C.2 1 noname -0.0656 12 C10 -3.5902 -0.9725 -1.8011 C.3 1 noname -0.0433 13 C11 -1.3757 1.0766 -3.6722 C.2 1 noname -0.0574 14 C12 -1.7194 1.4390 -5.0807 C.3 1 noname 0.0852 15 C13 -0.0727 0.4251 -3.4253 C.3 1 noname -0.0413 16 C14 -2.5506 2.7087 -5.4495 C.3 1 noname -0.0341 17 C15 -1.5694 -0.7749 -6.2875 C.2 1 noname 0.1404 18 C16 -0.1082 -0.9189 -6.4365 C.3 1 noname 0.0221 19 H1 -1.2441 0.5623 -1.0040 H 1 noname 0.0397 20 H2 -2.3195 3.0287 1.5671 H 1 noname 0.0275 21 H3 -1.2539 1.6495 1.3103 H 1 noname 0.0275 22 H4 -4.2624 1.6896 1.5939 H 1 noname 0.0310 23 H5 -3.0789 0.5885 2.3129 H 1 noname 0.0310 24 H6 -0.8514 4.1520 -0.2931 H 1 noname 0.0236 25 H7 -0.8256 3.4695 -1.9251 H 1 noname 0.0236 26 H8 0.0240 2.6431 -0.6134 H 1 noname 0.0236 27 H9 -3.5135 4.1502 -0.3167 H 1 noname 0.0236 28 H10 -4.3452 2.6115 -0.7248 H 1 noname 0.0236 29 H11 -3.4589 3.5521 -1.9378 H 1 noname 0.0236 30 H12 -4.3495 -0.5749 0.6375 H 1 noname 0.0575 31 H13 -3.2065 1.6017 -3.0168 H 1 noname 0.0582 32 H14 -4.4274 -0.5825 -2.3859 H 1 noname 0.0276 33 H15 -3.8642 -1.8820 -1.2792 H 1 noname 0.0276 34 H16 -2.7706 -1.2357 -2.4886 H 1 noname 0.0276 35 H17 -0.7997 1.7147 -5.5802 H 1 noname 0.0654 36 H18 0.1433 0.1296 -2.4021 H 1 noname 0.0277 37 H19 0.0323 -0.4380 -4.0826 H 1 noname 0.0277 38 H20 0.6981 1.1068 -3.7848 H 1 noname 0.0277 39 H21 -2.1103 3.5831 -4.9702 H 1 noname 0.0260 40 H22 -3.5771 2.5837 -5.1048 H 1 noname 0.0260 41 H23 -2.5445 2.8455 -6.5309 H 1 noname 0.0260 42 H24 0.2818 -0.0837 -7.0183 H 1 noname 0.0336 43 H25 0.1143 -1.8544 -6.9496 H 1 noname 0.0336 44 H26 0.3586 -0.9248 -5.4515 H 1 noname 0.0336 @BOND 1 14 1 1 2 1 17 1 3 2 17 2 4 3 4 1 5 3 5 1 6 3 8 1 7 3 9 1 8 4 6 1 9 4 11 1 10 4 19 1 11 5 7 1 12 5 20 1 13 5 21 1 14 6 10 2 15 6 12 1 16 7 10 1 17 7 22 1 18 7 23 1 19 8 24 1 20 8 25 1 21 8 26 1 22 9 27 1 23 9 28 1 24 9 29 1 25 10 30 1 26 11 13 2 27 11 31 1 28 12 32 1 29 12 33 1 30 12 34 1 31 13 14 1 32 13 15 1 33 14 16 1 34 14 35 1 35 15 36 1 36 15 37 1 37 15 38 1 38 16 39 1 39 16 40 1 40 16 41 1 41 17 18 1 42 18 42 1 43 18 43 1 44 18 44 1 @SUBSTRUCTURE 1 noname 1