@MOLECULE conivaptan 57 62 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.8165 -2.8315 1.1795 O.2 1 UNL1 -0.4793 2 O 3.6211 0.3158 2.2845 O.2 1 UNL1 -0.4510 3 N -2.7966 -1.1947 -0.3847 N.am 1 UNL1 -0.4980 4 N -3.1092 3.0490 0.5990 N.ar 1 UNL1 -0.4044 5 N -5.2289 2.3117 0.5642 N.ar 1 UNL1 -0.4074 6 N 3.4522 -1.3214 0.6895 N.am 1 UNL1 -0.5771 7 C -1.8018 1.0889 -0.2524 C.3 1 UNL1 -0.2991 8 C -2.0715 -0.1560 -1.1193 C.3 1 UNL1 -0.0446 9 C -3.0728 1.7325 0.1236 C.ar 1 UNL1 0.0148 10 C -4.3978 1.2792 0.1086 C.ar 1 UNL1 0.0486 11 C -4.2209 -1.1722 -0.4604 C.ar 1 UNL1 0.1858 12 C -4.9717 0.0033 -0.2714 C.ar 1 UNL1 -0.0443 13 C -4.4518 3.3596 0.8592 C.ar 1 UNL1 0.2477 14 C -2.1708 -2.0381 0.5334 C.2 1 UNL1 0.5849 15 C -4.8584 -2.3869 -0.7572 C.ar 1 UNL1 -0.1727 16 C -6.3657 -0.0733 -0.4278 C.ar 1 UNL1 -0.1036 17 C -0.6899 -1.9256 0.6327 C.ar 1 UNL1 -0.1560 18 C -6.2387 -2.4342 -0.8936 C.ar 1 UNL1 -0.1290 19 C -6.9940 -1.2721 -0.7380 C.ar 1 UNL1 -0.1735 20 C -4.8863 4.6674 1.3836 C.3 1 UNL1 -0.4397 21 C -0.1291 -1.2569 1.7185 C.ar 1 UNL1 -0.0667 22 C 0.1232 -2.5053 -0.3406 C.ar 1 UNL1 -0.0704 23 C 2.0631 -1.5765 0.7668 C.ar 1 UNL1 0.2364 24 C 1.2491 -1.0772 1.7915 C.ar 1 UNL1 -0.2215 25 C 1.4995 -2.3370 -0.2778 C.ar 1 UNL1 -0.2689 26 C 5.4635 0.0290 0.8099 C.ar 1 UNL1 -0.1453 27 C 5.5591 0.5992 -0.4793 C.ar 1 UNL1 0.0160 28 C 4.1120 -0.2909 1.3651 C.2 1 UNL1 0.5817 29 C 4.3450 0.8009 -1.2560 C.ar 1 UNL1 -0.0425 30 C 6.5920 -0.2012 1.6247 C.ar 1 UNL1 -0.0646 31 C 6.7992 0.9763 -1.0541 C.ar 1 UNL1 -0.1103 32 C 7.7364 0.1830 0.9838 C.ar 1 UNL1 -0.0390 33 C 7.8306 0.6999 -0.2023 C.ar 1 UNL1 -0.0146 34 C 4.0450 0.1466 -2.4503 C.ar 1 UNL1 -0.0027 35 C 3.2837 1.6251 -0.8819 C.ar 1 UNL1 0.0265 36 C 2.9056 0.2745 -3.1101 C.ar 1 UNL1 -0.0370 37 C 2.1465 1.7470 -1.5479 C.ar 1 UNL1 -0.0336 38 C 1.9275 1.0707 -2.6789 C.ar 1 UNL1 0.0457 39 H -1.2267 0.8000 0.6577 H 1 UNL1 0.1737 40 H -1.1414 1.7876 -0.8098 H 1 UNL1 0.1587 41 H -2.6665 0.1303 -2.0195 H 1 UNL1 0.1583 42 H -1.1088 -0.5707 -1.4966 H 1 UNL1 0.1496 43 H -2.3202 3.6361 0.7339 H 1 UNL1 0.3137 44 H -4.2631 -3.2947 -0.8623 H 1 UNL1 0.1710 45 H -6.9622 0.8340 -0.2852 H 1 UNL1 0.1805 46 H -6.7298 -3.3788 -1.1184 H 1 UNL1 0.1485 47 H -8.0750 -1.3044 -0.8483 H 1 UNL1 0.1518 48 H -5.9865 4.6855 1.5080 H 1 UNL1 0.1917 49 H -4.4519 4.8841 2.3716 H 1 UNL1 0.1667 50 H -4.6289 5.4944 0.7048 H 1 UNL1 0.1638 51 H -0.7712 -0.8685 2.5136 H 1 UNL1 0.1709 52 H -0.3227 -3.0802 -1.1543 H 1 UNL1 0.1623 53 H 1.6810 -0.5431 2.6407 H 1 UNL1 0.1986 54 H 2.1330 -2.7820 -1.0398 H 1 UNL1 0.1579 55 H 3.9607 -1.8164 -0.0408 H 1 UNL1 0.3175 56 H 6.5293 -0.6200 2.6228 H 1 UNL1 0.1889 57 H 6.8804 1.4203 -2.0341 H 1 UNL1 0.1845 @BOND 1 36 38 ar 2 36 34 ar 3 38 37 ar 4 34 29 ar 5 57 31 1 6 41 8 1 7 37 35 ar 8 42 8 1 9 29 35 ar 10 29 27 1 11 52 22 1 12 8 3 1 13 8 7 1 14 46 18 1 15 31 27 ar 16 31 33 ar 17 54 25 1 18 18 15 ar 19 18 19 ar 20 44 15 1 21 47 19 1 22 40 7 1 23 15 11 ar 24 19 16 ar 25 27 26 ar 26 11 3 1 27 11 12 ar 28 16 45 1 29 16 12 ar 30 3 14 am 31 22 25 ar 32 22 17 ar 33 25 23 ar 34 12 10 1 35 7 9 1 36 7 39 1 37 33 32 ar 38 55 6 1 39 10 9 ar 40 10 5 ar 41 9 4 ar 42 14 17 1 43 14 1 2 44 5 13 ar 45 4 43 1 46 4 13 ar 47 17 21 ar 48 6 23 1 49 6 28 am 50 50 20 1 51 23 24 ar 52 26 28 1 53 26 30 ar 54 13 20 1 55 32 30 ar 56 28 2 2 57 20 48 1 58 20 49 1 59 30 56 1 60 21 24 ar 61 21 51 1 62 24 53 1