@MOLECULE 7-(6,7-dimethoxy-3,4-dihydro-2(1h)-isoquinolinyl)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfanyl]heptanenitrile 80 83 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.5471 1.7487 1.8637 S.3 1 UNL1111111111 -0.0002 2 O 8.6653 1.0124 1.6621 O.3 1 UNL1111111111 -0.3041 3 O 8.3391 -1.7714 1.4612 O.3 1 UNL1111111111 -0.3156 4 O -1.6538 -3.1184 -0.2143 O.3 1 UNL1111111111 -0.2793 5 O -3.6958 -3.6721 -1.6079 O.3 1 UNL1111111111 -0.2728 6 N 3.4977 1.3275 -1.5026 N.3 1 UNL1111111111 -0.4238 7 N -4.2716 3.4696 -1.1981 N.1 1 UNL1111111111 -0.2619 8 C 2.8887 2.3090 -2.4381 C.3 1 UNL1111111111 -0.1235 9 C 3.7397 0.0266 -2.1655 C.3 1 UNL1111111111 -0.1054 10 C 4.7437 1.8882 -0.9199 C.3 1 UNL1111111111 -0.1136 11 C 1.3713 2.0588 -2.5401 C.3 1 UNL1111111111 -0.2680 12 C 4.1681 -0.9883 -1.0887 C.3 1 UNL1111111111 -0.2784 13 C 5.6418 0.8611 -0.2878 C.ar 1 UNL1111111111 -0.0321 14 C 0.6920 2.3011 -1.1875 C.3 1 UNL1111111111 -0.2626 15 C 5.3949 -0.5065 -0.3852 C.ar 1 UNL1111111111 0.0064 16 C -0.7970 1.9549 -1.2626 C.3 1 UNL1111111111 -0.2764 17 C -1.4352 2.0863 0.1273 C.3 1 UNL1111111111 -0.2667 18 C -2.9146 1.6600 0.0977 C.3 1 UNL1111111111 0.0183 19 C 6.7703 1.3199 0.3968 C.ar 1 UNL1111111111 -0.2238 20 C 6.2811 -1.4245 0.1885 C.ar 1 UNL1111111111 -0.2650 21 C 7.6542 0.4123 0.9761 C.ar 1 UNL1111111111 0.1515 22 C 7.4076 -0.9729 0.8641 C.ar 1 UNL1111111111 0.1271 23 C -3.1379 0.2662 -0.4104 C.ar 1 UNL1111111111 -0.0377 24 C -3.6734 2.6576 -0.6311 C.1 1 UNL1111111111 0.1069 25 C -2.2368 -0.7517 -0.0533 C.ar 1 UNL1111111111 -0.2391 26 C -4.2437 -0.0401 -1.1935 C.ar 1 UNL1111111111 -0.1507 27 C -5.1310 0.9635 1.7441 C.ar 1 UNL1111111111 -0.1443 28 C -2.4512 -2.0488 -0.4837 C.ar 1 UNL1111111111 0.1489 29 C -4.4791 -1.3522 -1.6199 C.ar 1 UNL1111111111 -0.2422 30 C -3.5955 -2.3597 -1.2697 C.ar 1 UNL1111111111 0.1604 31 C -6.2484 1.7059 1.3663 C.ar 1 UNL1111111111 -0.0925 32 C -5.2475 -0.3934 2.0428 C.ar 1 UNL1111111111 -0.0782 33 C 9.8431 0.2488 1.8862 C.3 1 UNL1111111111 -0.1952 34 C 8.1617 -3.1743 1.3275 C.3 1 UNL1111111111 -0.2031 35 C -7.4896 1.0823 1.2746 C.ar 1 UNL1111111111 -0.2090 36 C -6.4899 -1.0143 1.9499 C.ar 1 UNL1111111111 -0.2097 37 C -7.6140 -0.2801 1.5608 C.ar 1 UNL1111111111 0.0848 38 C -0.4312 -2.8367 0.4560 C.3 1 UNL1111111111 -0.2152 39 C -8.9430 -0.9476 1.4681 C.3 1 UNL1111111111 -0.4599 40 C -4.8561 -4.0472 -2.3397 C.3 1 UNL1111111111 -0.2141 41 H 3.3472 2.2770 -3.4487 H 1 UNL1111111111 0.1125 42 H 3.0558 3.3370 -2.0471 H 1 UNL1111111111 0.1369 43 H 4.5085 0.0821 -2.9648 H 1 UNL1111111111 0.1172 44 H 2.7925 -0.3086 -2.6404 H 1 UNL1111111111 0.1382 45 H 4.4108 2.6135 -0.1347 H 1 UNL1111111111 0.1579 46 H 5.3394 2.4635 -1.6683 H 1 UNL1111111111 0.1283 47 H 0.9418 2.7252 -3.3107 H 1 UNL1111111111 0.1332 48 H 1.1749 1.0256 -2.8807 H 1 UNL1111111111 0.1411 49 H 3.3471 -1.1048 -0.3462 H 1 UNL1111111111 0.1664 50 H 4.3198 -1.9821 -1.5486 H 1 UNL1111111111 0.1427 51 H 1.1978 1.6846 -0.4140 H 1 UNL1111111111 0.1633 52 H 0.8305 3.3503 -0.8708 H 1 UNL1111111111 0.1324 53 H -0.9287 0.9245 -1.6487 H 1 UNL1111111111 0.1523 54 H -1.3099 2.6128 -1.9888 H 1 UNL1111111111 0.1432 55 H -0.8628 1.4757 0.8562 H 1 UNL1111111111 0.1625 56 H -1.3392 3.1345 0.4797 H 1 UNL1111111111 0.1568 57 H 6.9734 2.3861 0.4892 H 1 UNL1111111111 0.1756 58 H 6.0731 -2.4865 0.1009 H 1 UNL1111111111 0.1630 59 H -1.3748 -0.5128 0.5679 H 1 UNL1111111111 0.1785 60 H -4.9578 0.7318 -1.4839 H 1 UNL1111111111 0.1667 61 H -5.3611 -1.5594 -2.2200 H 1 UNL1111111111 0.1686 62 H -6.1662 2.7710 1.1341 H 1 UNL1111111111 0.1682 63 H -4.3753 -0.9810 2.3382 H 1 UNL1111111111 0.1650 64 H 9.6741 -0.4709 2.6952 H 1 UNL1111111111 0.1418 65 H 10.1818 -0.2536 0.9761 H 1 UNL1111111111 0.1368 66 H 10.5628 1.0174 2.1970 H 1 UNL1111111111 0.1437 67 H 7.2263 -3.4979 1.7947 H 1 UNL1111111111 0.1340 68 H 8.2114 -3.4778 0.2774 H 1 UNL1111111111 0.1337 69 H 9.0219 -3.5691 1.8846 H 1 UNL1111111111 0.1488 70 H -8.3626 1.6588 0.9762 H 1 UNL1111111111 0.1592 71 H -6.5821 -2.0744 2.1749 H 1 UNL1111111111 0.1579 72 H 0.1853 -2.1372 -0.1189 H 1 UNL1111111111 0.1419 73 H -0.6174 -2.4706 1.4707 H 1 UNL1111111111 0.1362 74 H 0.0428 -3.8266 0.4883 H 1 UNL1111111111 0.1495 75 H -8.8633 -1.9860 1.1175 H 1 UNL1111111111 0.1589 76 H -9.6285 -0.4294 0.7836 H 1 UNL1111111111 0.1582 77 H -9.4324 -0.9757 2.4545 H 1 UNL1111111111 0.1643 78 H -5.7656 -3.8497 -1.7637 H 1 UNL1111111111 0.1369 79 H -4.8823 -3.5530 -3.3157 H 1 UNL1111111111 0.1357 80 H -4.7067 -5.1284 -2.4627 H 1 UNL1111111111 0.1519 @BOND 1 1 18 1 2 1 27 1 3 2 21 1 4 2 33 1 5 3 22 1 6 3 34 1 7 4 28 1 8 4 38 1 9 5 30 1 10 5 40 1 11 6 8 1 12 6 9 1 13 6 10 1 14 7 24 3 15 8 11 1 16 8 41 1 17 8 42 1 18 9 12 1 19 9 43 1 20 9 44 1 21 10 13 1 22 10 45 1 23 10 46 1 24 11 14 1 25 11 47 1 26 11 48 1 27 12 15 1 28 12 49 1 29 12 50 1 30 13 15 ar 31 13 19 ar 32 14 16 1 33 14 51 1 34 14 52 1 35 15 20 ar 36 16 17 1 37 16 53 1 38 16 54 1 39 17 18 1 40 17 55 1 41 17 56 1 42 18 23 1 43 18 24 1 44 19 21 ar 45 19 57 1 46 20 22 ar 47 20 58 1 48 21 22 ar 49 23 25 ar 50 23 26 ar 51 25 28 ar 52 25 59 1 53 26 29 ar 54 26 60 1 55 27 31 ar 56 27 32 ar 57 28 30 ar 58 29 30 ar 59 29 61 1 60 31 35 ar 61 31 62 1 62 32 36 ar 63 32 63 1 64 33 64 1 65 33 65 1 66 33 66 1 67 34 67 1 68 34 68 1 69 34 69 1 70 35 37 ar 71 35 70 1 72 36 37 ar 73 36 71 1 74 37 39 1 75 38 72 1 76 38 73 1 77 38 74 1 78 39 75 1 79 39 76 1 80 39 77 1 81 40 78 1 82 40 79 1 83 40 80 1