@MOLECULE 9-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]purin-6-amine 71 75 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.4533 1.2454 1.8911 C.3 1 UNL1111 -0.2714 2 N 10.6686 1.5154 0.6699 N.pl3 1 UNL1111 -0.3691 3 C 9.9703 2.8189 0.7607 C.3 1 UNL1111 -0.2665 4 C 9.7649 0.4655 0.3226 C.ar 1 UNL1111 0.0468 5 C 9.1929 -0.4458 1.2404 C.ar 1 UNL1111 -0.2040 6 C 8.3750 -1.4576 0.7946 C.ar 1 UNL1111 -0.0630 7 C 9.4603 0.3139 -1.0512 C.ar 1 UNL1111 -0.1559 8 C 8.6410 -0.7071 -1.4729 C.ar 1 UNL1111 -0.0909 9 N 8.1502 -1.6603 -0.5711 N.ar 1 UNL1111 -0.2724 10 C 6.9266 -2.3910 -0.9473 C.3 1 UNL1111 -0.1068 11 C 5.6724 -1.6191 -0.6297 C.ar 1 UNL1111 -0.0586 12 C 5.3746 -0.4502 -1.3314 C.ar 1 UNL1111 -0.1351 13 C 4.2129 0.2604 -1.0457 C.ar 1 UNL1111 -0.1759 14 C 4.8100 -2.0671 0.3706 C.ar 1 UNL1111 -0.1448 15 C 3.6469 -1.3574 0.6556 C.ar 1 UNL1111 -0.1767 16 C 3.3397 -0.1952 -0.0558 C.ar 1 UNL1111 0.0208 17 C 2.0655 0.5391 0.2279 C.3 1 UNL1111 -0.2898 18 C 0.9132 -0.1234 -0.5447 C.3 1 UNL1111 -0.2601 19 C -0.4251 0.5356 -0.1981 C.3 1 UNL1111 -0.2594 20 C -1.5740 -0.1626 -0.9435 C.3 1 UNL1111 -0.2947 21 C -2.8829 0.4499 -0.5524 C.ar 1 UNL1111 0.0331 22 C -3.3384 1.5999 -1.2015 C.ar 1 UNL1111 -0.1828 23 C -4.5556 2.1715 -0.8415 C.ar 1 UNL1111 -0.1359 24 C -3.6492 -0.1210 0.4670 C.ar 1 UNL1111 -0.1766 25 C -4.8645 0.4507 0.8292 C.ar 1 UNL1111 -0.1195 26 C -5.3202 1.5938 0.1709 C.ar 1 UNL1111 -0.0727 27 C -6.6575 2.1775 0.5433 C.3 1 UNL1111 -0.0736 28 N -7.7315 1.3629 -0.0125 N.ar 1 UNL1111 -0.3125 29 C -8.1655 1.3305 -1.3617 C.ar 1 UNL1111 0.1233 30 N -9.0442 0.3525 -1.5749 N.ar 1 UNL1111 -0.3366 31 C -9.1878 -0.3161 -0.3625 C.ar 1 UNL1111 -0.2020 32 C -8.3477 0.3006 0.6275 C.ar 1 UNL1111 0.2785 33 N -8.2498 -0.1136 1.9187 N.ar 1 UNL1111 -0.5123 34 C -9.0267 -1.1749 2.2123 C.ar 1 UNL1111 0.2962 35 N -9.8567 -1.8392 1.3680 N.ar 1 UNL1111 -0.5759 36 C -9.9573 -1.4295 0.0682 C.ar 1 UNL1111 0.4683 37 N -10.7965 -2.1109 -0.7545 N.pl3 1 UNL1111 -0.5544 38 H 10.8756 1.2762 2.8263 H 1 UNL1111 0.1188 39 H 11.9302 0.2542 1.8027 H 1 UNL1111 0.1504 40 H 12.2608 1.9946 1.9540 H 1 UNL1111 0.1449 41 H 9.4044 2.9936 -0.1691 H 1 UNL1111 0.1465 42 H 9.2713 2.8923 1.6069 H 1 UNL1111 0.1224 43 H 10.7235 3.6178 0.8487 H 1 UNL1111 0.1424 44 H 9.3924 -0.3443 2.3036 H 1 UNL1111 0.1578 45 H 9.8962 1.0071 -1.7689 H 1 UNL1111 0.1674 46 H 7.8945 -2.1603 1.4706 H 1 UNL1111 0.1579 47 H 8.3841 -0.8544 -2.5178 H 1 UNL1111 0.1562 48 H 6.9678 -2.6313 -2.0363 H 1 UNL1111 0.1564 49 H 6.9402 -3.3765 -0.4234 H 1 UNL1111 0.1544 50 H 6.0572 -0.0868 -2.0988 H 1 UNL1111 0.1561 51 H 5.0416 -2.9703 0.9317 H 1 UNL1111 0.1503 52 H 3.9851 1.1705 -1.5965 H 1 UNL1111 0.1542 53 H 2.9733 -1.7109 1.4334 H 1 UNL1111 0.1533 54 H 1.8469 0.5391 1.3148 H 1 UNL1111 0.1516 55 H 2.1463 1.6079 -0.0521 H 1 UNL1111 0.1498 56 H 1.1051 -0.0585 -1.6323 H 1 UNL1111 0.1416 57 H 0.8789 -1.2047 -0.3100 H 1 UNL1111 0.1423 58 H -0.6044 0.4916 0.8931 H 1 UNL1111 0.1430 59 H -0.4046 1.6109 -0.4569 H 1 UNL1111 0.1403 60 H -1.4165 -0.0889 -2.0387 H 1 UNL1111 0.1512 61 H -1.5636 -1.2495 -0.7227 H 1 UNL1111 0.1530 62 H -2.7416 2.0484 -1.9926 H 1 UNL1111 0.1522 63 H -3.2982 -1.0159 0.9775 H 1 UNL1111 0.1577 64 H -4.9052 3.0646 -1.3553 H 1 UNL1111 0.1481 65 H -5.4693 0.0013 1.6212 H 1 UNL1111 0.1731 66 H -6.7731 2.2123 1.6601 H 1 UNL1111 0.1862 67 H -6.7712 3.2264 0.1816 H 1 UNL1111 0.1575 68 H -7.8159 2.0412 -2.0933 H 1 UNL1111 0.1968 69 H -8.9872 -1.5532 3.2489 H 1 UNL1111 0.1987 70 H -10.8816 -1.8427 -1.7162 H 1 UNL1111 0.3280 71 H -11.3248 -2.8894 -0.4131 H 1 UNL1111 0.3225 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 4 1 7 3 41 1 8 3 42 1 9 3 43 1 10 4 5 ar 11 4 7 ar 12 5 6 ar 13 5 44 1 14 6 9 ar 15 6 46 1 16 7 8 ar 17 7 45 1 18 8 9 ar 19 8 47 1 20 9 10 1 21 10 11 1 22 10 48 1 23 10 49 1 24 11 12 ar 25 11 14 ar 26 12 13 ar 27 12 50 1 28 13 16 ar 29 13 52 1 30 14 15 ar 31 14 51 1 32 15 16 ar 33 15 53 1 34 16 17 1 35 17 18 1 36 17 54 1 37 17 55 1 38 18 19 1 39 18 56 1 40 18 57 1 41 19 20 1 42 19 58 1 43 19 59 1 44 20 21 1 45 20 60 1 46 20 61 1 47 21 22 ar 48 21 24 ar 49 22 23 ar 50 22 62 1 51 23 26 ar 52 23 64 1 53 24 25 ar 54 24 63 1 55 25 26 ar 56 25 65 1 57 26 27 1 58 27 28 1 59 27 66 1 60 27 67 1 61 28 29 ar 62 28 32 ar 63 29 30 ar 64 29 68 1 65 30 31 ar 66 31 32 ar 67 31 36 ar 68 32 33 ar 69 33 34 ar 70 34 35 ar 71 34 69 1 72 35 36 ar 73 36 37 1 74 37 70 1 75 37 71 1