@MOLECULE DB02029 34 35 1 SMALL USER_CHARGES @ATOM 1 I1 -0.2624 -2.5148 0.3604 I 1 noname -0.0443 2 C1 0.3933 -0.5918 0.0865 C.2 1 noname -0.0252 3 C2 1.0683 0.0639 1.1625 C.2 1 noname -0.0293 4 C3 0.1579 0.0414 -1.1726 C.2 1 noname -0.0293 5 C4 1.5120 1.4108 0.9798 C.2 1 noname -0.0271 6 C5 0.6013 1.3801 -1.3616 C.2 1 noname -0.0271 7 C6 1.2517 2.0565 -0.2850 C.2 1 noname -0.0189 8 N1 1.5564 3.3379 -0.5825 N.3 1 noname -0.1368 9 C7 1.3684 4.3687 0.3756 C.2 1 noname 0.0390 10 O1 0.6891 4.1902 1.4096 O.2 1 noname -0.2744 11 N2 2.0085 5.6439 0.0901 N.3 1 noname -0.0563 12 C8 2.0124 6.3611 1.3641 C.3 1 noname 0.0153 13 C9 2.1365 7.8818 0.9970 C.3 1 noname -0.0373 14 C10 3.0266 5.7938 2.4346 C.3 1 noname -0.0373 15 C11 3.1467 8.6871 1.8821 C.3 1 noname -0.0518 16 C12 4.4354 6.3866 2.2364 C.3 1 noname -0.0518 17 C13 4.4482 7.9363 2.3084 C.3 1 noname -0.0532 18 H1 1.2417 -0.4541 2.1058 H 1 noname 0.0634 19 H2 -0.3523 -0.4887 -1.9768 H 1 noname 0.0634 20 H3 2.0344 1.9312 1.7826 H 1 noname 0.0639 21 H4 0.4451 1.8801 -2.3174 H 1 noname 0.0639 22 H5 1.9191 3.5224 -1.5069 H 1 noname 0.1384 23 H6 2.3705 5.9615 -0.7977 H 1 noname 0.1326 24 H7 1.0552 6.1616 1.8458 H 1 noname 0.0469 25 H8 2.5449 7.9090 -0.0132 H 1 noname 0.0282 26 H9 1.1573 8.3152 1.2009 H 1 noname 0.0282 27 H10 2.6876 6.1459 3.4088 H 1 noname 0.0282 28 H11 3.1218 4.7247 2.2443 H 1 noname 0.0282 29 H12 3.4846 9.5124 1.2554 H 1 noname 0.0267 30 H13 2.6162 8.8909 2.8123 H 1 noname 0.0267 31 H14 5.0290 6.0378 3.0814 H 1 noname 0.0267 32 H15 4.7296 6.1268 1.2195 H 1 noname 0.0267 33 H16 5.2049 8.2444 1.5869 H 1 noname 0.0266 34 H17 4.5775 8.1669 3.3659 H 1 noname 0.0266 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 15 17 1 18 16 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 8 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 @SUBSTRUCTURE 1 noname 1