@MOLECULE (e,e)-psammaplin a 60 61 0 0 0 SMALL GASTEIGER @ATOM 1 BR -3.1344 2.9928 1.2912 Br 1 UNL111111111 -0.0323 2 BR -1.3029 -0.5048 -3.4080 Br 1 UNL111111111 -0.0212 3 S 4.9221 -1.1231 -0.5641 S.3 1 UNL111111111 -0.0471 4 S 4.5733 -2.9306 0.2106 S.3 1 UNL111111111 -0.0020 5 O 3.9195 2.4571 1.6498 O.2 1 UNL111111111 -0.4822 6 O 0.1906 -5.0827 0.8504 O.2 1 UNL111111111 -0.4844 7 O -2.3745 0.3663 2.4699 O.3 1 UNL111111111 -0.4610 8 O -3.3847 1.1387 -2.1142 O.3 1 UNL111111111 -0.4382 9 O 1.4803 5.0585 -0.7324 O.2 1 UNL111111111 -0.3181 10 O -2.7504 -2.6313 3.1004 O.2 1 UNL111111111 -0.3373 11 N 4.8085 2.0672 -0.3965 N.am 1 UNL111111111 -0.5992 12 N 0.4778 -2.8958 0.2906 N.am 1 UNL111111111 -0.5927 13 N 2.6018 4.5150 -0.1427 N.2 1 UNL111111111 -0.1320 14 N -1.5090 -3.0292 2.6327 N.2 1 UNL111111111 -0.1813 15 C 1.6915 2.3031 -0.8975 C.3 1 UNL111111111 -0.2884 16 C -2.7322 -3.7521 0.5679 C.3 1 UNL111111111 -0.2881 17 C 0.6660 1.8227 0.0856 C.ar 1 UNL111111111 -0.0441 18 C -2.9769 -2.4640 -0.1579 C.ar 1 UNL111111111 -0.0742 19 C 2.6695 3.2320 -0.2395 C.2 1 UNL111111111 0.0082 20 C -1.5420 -3.5451 1.4528 C.2 1 UNL111111111 0.0482 21 C 5.9337 1.3268 0.1829 C.3 1 UNL111111111 -0.0386 22 C 1.8213 -3.1149 -0.2573 C.3 1 UNL111111111 -0.0473 23 C 5.4980 -0.0172 0.7803 C.3 1 UNL111111111 -0.3658 24 C 2.8696 -2.9831 0.8565 C.3 1 UNL111111111 -0.3724 25 C 3.8406 2.5718 0.4476 C.2 1 UNL111111111 0.5835 26 C -0.2056 -3.9408 0.8656 C.2 1 UNL111111111 0.5753 27 C -0.5275 2.5358 0.2364 C.ar 1 UNL111111111 -0.0842 28 C -2.2313 -2.1831 -1.3053 C.ar 1 UNL111111111 -0.1149 29 C 0.8827 0.6624 0.8315 C.ar 1 UNL111111111 -0.0862 30 C -3.8853 -1.5279 0.3445 C.ar 1 UNL111111111 -0.0768 31 C -1.5218 2.0398 1.0645 C.ar 1 UNL111111111 -0.1300 32 C -2.3784 -0.9538 -1.9267 C.ar 1 UNL111111111 -0.1251 33 C -0.1187 0.1472 1.6482 C.ar 1 UNL111111111 -0.3125 34 C -4.0634 -0.3062 -0.2956 C.ar 1 UNL111111111 -0.2752 35 C -1.3376 0.8253 1.7341 C.ar 1 UNL111111111 0.2976 36 C -3.2999 -0.0257 -1.4321 C.ar 1 UNL111111111 0.2780 37 H 1.1904 2.8184 -1.7537 H 1 UNL111111111 0.1829 38 H 2.2127 1.4376 -1.3641 H 1 UNL111111111 0.1682 39 H -3.6184 -4.0574 1.1698 H 1 UNL111111111 0.1823 40 H -2.5747 -4.6033 -0.1316 H 1 UNL111111111 0.1806 41 H 6.7240 1.1968 -0.5915 H 1 UNL111111111 0.1465 42 H 6.3846 1.9490 1.0029 H 1 UNL111111111 0.1665 43 H 1.8698 -4.1305 -0.7234 H 1 UNL111111111 0.1695 44 H 1.9799 -2.3770 -1.0776 H 1 UNL111111111 0.1552 45 H 4.6913 0.1416 1.5266 H 1 UNL111111111 0.1876 46 H 6.3419 -0.4783 1.3251 H 1 UNL111111111 0.1670 47 H 2.8220 -3.8700 1.5273 H 1 UNL111111111 0.1884 48 H 2.6568 -2.1121 1.5026 H 1 UNL111111111 0.1697 49 H 4.7339 2.1196 -1.3963 H 1 UNL111111111 0.3184 50 H 0.1617 -1.9373 0.3758 H 1 UNL111111111 0.3285 51 H -0.6602 3.4779 -0.3010 H 1 UNL111111111 0.1762 52 H -1.5296 -2.9264 -1.6904 H 1 UNL111111111 0.1761 53 H 1.8487 0.1599 0.7791 H 1 UNL111111111 0.1574 54 H -4.4510 -1.7472 1.2530 H 1 UNL111111111 0.1665 55 H 0.0481 -0.7473 2.2446 H 1 UNL111111111 0.1763 56 H -4.7694 0.4235 0.0940 H 1 UNL111111111 0.1774 57 H -2.2922 -0.6060 2.6761 H 1 UNL111111111 0.3463 58 H -4.0200 1.7732 -1.6916 H 1 UNL111111111 0.3332 59 H 1.5714 6.0362 -0.5014 H 1 UNL111111111 0.3193 60 H -2.5951 -2.5593 4.0952 H 1 UNL111111111 0.3224 @BOND 1 1 31 1 2 2 32 1 3 3 4 1 4 3 23 1 5 4 24 1 6 5 25 2 7 6 26 2 8 7 35 1 9 7 57 1 10 8 36 1 11 8 58 1 12 9 13 1 13 9 59 1 14 10 14 1 15 10 60 1 16 11 21 1 17 11 25 am 18 11 49 1 19 12 22 1 20 12 26 am 21 12 50 1 22 13 19 2 23 14 20 2 24 15 17 1 25 15 19 1 26 15 37 1 27 15 38 1 28 16 18 1 29 16 20 1 30 16 39 1 31 16 40 1 32 17 27 ar 33 17 29 ar 34 18 28 ar 35 18 30 ar 36 19 25 1 37 20 26 1 38 21 23 1 39 21 41 1 40 21 42 1 41 22 24 1 42 22 43 1 43 22 44 1 44 23 45 1 45 23 46 1 46 24 47 1 47 24 48 1 48 27 31 ar 49 27 51 1 50 28 32 ar 51 28 52 1 52 29 33 ar 53 29 53 1 54 30 34 ar 55 30 54 1 56 31 35 ar 57 32 36 ar 58 33 35 ar 59 33 55 1 60 34 36 ar 61 34 56 1