@MOLECULE 16-iodohexadecanoic acid 50 49 0 0 0 SMALL USER_CHARGES @ATOM 1 I -8.3616 -0.2451 -0.0248 I 1 UNL111111 -0.0862 2 O 13.4576 0.4313 -0.1916 O.3 1 UNL111111 -0.5757 3 O 12.4416 -1.5460 -0.0426 O.2 1 UNL111111 -0.5047 4 C 2.2879 -0.2360 0.1106 C.3 1 UNL111111 -0.2721 5 C 3.5677 0.6096 0.0883 C.3 1 UNL111111 -0.2735 6 C 1.0454 0.6620 0.0491 C.3 1 UNL111111 -0.2729 7 C 4.8166 -0.2806 0.1262 C.3 1 UNL111111 -0.2725 8 C -0.2367 -0.1802 0.0674 C.3 1 UNL111111 -0.2727 9 C 6.0913 0.5714 0.0748 C.3 1 UNL111111 -0.2760 10 C -1.4785 0.7184 0.0088 C.3 1 UNL111111 -0.2710 11 C 7.3434 -0.3141 0.0772 C.3 1 UNL111111 -0.2701 12 C -2.7595 -0.1259 0.0298 C.3 1 UNL111111 -0.2687 13 C 8.6138 0.5456 0.0457 C.3 1 UNL111111 -0.2712 14 C -3.9985 0.7766 -0.0233 C.3 1 UNL111111 -0.2718 15 C 9.8623 -0.3425 0.0250 C.3 1 UNL111111 -0.2563 16 C -5.2812 -0.0696 0.0004 C.3 1 UNL111111 -0.2792 17 C 11.1284 0.5150 -0.0420 C.3 1 UNL111111 -0.3484 18 C -6.4933 0.8511 -0.0571 C.3 1 UNL111111 -0.2749 19 C 12.3458 -0.3491 -0.0862 C.2 1 UNL111111 0.6471 20 H 2.2610 -0.8588 1.0240 H 1 UNL111111 0.1371 21 H 2.2861 -0.9434 -0.7395 H 1 UNL111111 0.1372 22 H 3.5743 1.3071 0.9464 H 1 UNL111111 0.1363 23 H 3.5841 1.2436 -0.8179 H 1 UNL111111 0.1365 24 H 1.0463 1.3681 0.9003 H 1 UNL111111 0.1365 25 H 1.0748 1.2863 -0.8633 H 1 UNL111111 0.1365 26 H 4.8010 -0.9899 -0.7220 H 1 UNL111111 0.1378 27 H 4.8119 -0.9014 1.0412 H 1 UNL111111 0.1375 28 H -0.2647 -0.8067 0.9784 H 1 UNL111111 0.1374 29 H -0.2385 -0.8844 -0.7854 H 1 UNL111111 0.1374 30 H 6.1155 1.2650 0.9358 H 1 UNL111111 0.1361 31 H 6.0820 1.2099 -0.8283 H 1 UNL111111 0.1362 32 H -1.4509 1.3428 -0.9037 H 1 UNL111111 0.1369 33 H -1.4755 1.4244 0.8601 H 1 UNL111111 0.1370 34 H 7.3251 -0.9973 -0.7928 H 1 UNL111111 0.1395 35 H 7.3468 -0.9639 0.9724 H 1 UNL111111 0.1394 36 H -2.7841 -0.7537 0.9404 H 1 UNL111111 0.1391 37 H -2.7633 -0.8292 -0.8242 H 1 UNL111111 0.1391 38 H 8.6363 1.2181 0.9243 H 1 UNL111111 0.1375 39 H 8.5990 1.2062 -0.8422 H 1 UNL111111 0.1375 40 H -3.9893 1.4805 0.8301 H 1 UNL111111 0.1400 41 H -3.9703 1.4021 -0.9355 H 1 UNL111111 0.1400 42 H 9.8262 -1.0381 -0.8374 H 1 UNL111111 0.1535 43 H 9.8889 -0.9939 0.9215 H 1 UNL111111 0.1536 44 H -5.2744 -0.7791 -0.8509 H 1 UNL111111 0.1518 45 H -5.2954 -0.6968 0.9141 H 1 UNL111111 0.1518 46 H 11.1084 1.1831 -0.9311 H 1 UNL111111 0.1816 47 H 11.1883 1.2023 0.8309 H 1 UNL111111 0.1812 48 H -6.5030 1.4507 -0.9810 H 1 UNL111111 0.1566 49 H -6.5226 1.5367 0.8048 H 1 UNL111111 0.1567 50 H 14.3014 -0.0793 -0.2244 H 1 UNL111111 0.3557 @BOND 1 48 18 1 2 41 14 1 3 46 17 1 4 32 10 1 5 25 6 1 6 44 16 1 7 39 13 1 8 42 15 1 9 31 9 1 10 37 12 1 11 23 5 1 12 34 11 1 13 29 8 1 14 21 4 1 15 26 7 1 16 50 2 1 17 2 19 1 18 19 3 2 19 19 17 1 20 18 1 1 21 18 16 1 22 18 49 1 23 17 15 1 24 17 47 1 25 14 16 1 26 14 12 1 27 14 40 1 28 16 45 1 29 10 12 1 30 10 8 1 31 10 33 1 32 15 13 1 33 15 43 1 34 12 36 1 35 13 11 1 36 13 38 1 37 6 8 1 38 6 4 1 39 6 24 1 40 8 28 1 41 9 11 1 42 9 7 1 43 9 30 1 44 11 35 1 45 5 4 1 46 5 7 1 47 5 22 1 48 4 20 1 49 7 27 1