@MOLECULE relcovaptan 68 72 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.0683 1.3179 0.9203 C.3 1 UNL1 0.3011 2 C 0.5231 -0.0385 0.3013 C.3 1 UNL1 -0.0025 3 C 3.3793 -2.4414 -0.6680 C.3 1 UNL1 0.0173 4 C 0.2294 3.7304 0.4150 C.ar 1 UNL1 -0.0982 5 C -1.5572 2.5072 -1.4324 C.ar 1 UNL1 -0.2475 6 C 3.0535 2.3259 -0.2480 C.ar 1 UNL1 -0.0756 7 C -1.5467 3.8901 -1.2610 C.ar 1 UNL1 -0.0960 8 C -3.8815 -0.4959 -0.6684 C.ar 1 UNL1 -0.1714 9 C -2.6571 -2.4378 0.1105 C.ar 1 UNL1 -0.0402 10 C 4.8500 0.9640 1.3988 C.ar 1 UNL1 -0.1933 11 C 4.4259 2.4847 -0.4250 C.ar 1 UNL1 -0.1570 12 C 5.3248 1.8112 0.4002 C.ar 1 UNL1 -0.1003 13 C -3.7174 -2.7763 0.9594 C.ar 1 UNL1 -0.2929 14 C -6.1421 1.1402 -0.3669 C.3 1 UNL1 -0.2149 15 C -5.8430 -3.2024 2.7628 C.3 1 UNL1 -0.2174 16 H 0.8846 2.0647 2.7500 H 1 UNL1 0.3301 17 H 1.8574 -3.7527 -3.4388 H 1 UNL1 0.3047 18 H 1.3394 -2.4806 -2.4136 H 1 UNL1 0.3503 19 C 2.5531 1.4971 0.7623 C.ar 1 UNL1 -0.1353 20 C -2.7321 -1.3008 -0.6773 C.ar 1 UNL1 -0.4040 21 C 3.4767 0.8166 1.5502 C.ar 1 UNL1 0.0458 22 C -0.6757 4.4684 -0.3453 C.ar 1 UNL1 -0.0618 23 C -4.9283 -0.8110 0.1769 C.ar 1 UNL1 0.1250 24 C -4.8415 -1.9639 1.0145 C.ar 1 UNL1 0.2071 25 O -0.4386 -1.9022 -1.7427 O.2 1 UNL1 -0.9345 26 O -1.8367 -0.0761 -2.7986 O.2 1 UNL1 -0.8797 27 O 2.1171 -0.1517 -1.4854 O.2 1 UNL1 -0.5282 28 O 3.9184 -4.2806 -2.1119 O.2 1 UNL1 -0.5794 29 C 1.6588 -2.7615 0.9998 C.3 1 UNL1 -0.0526 30 C 4.0374 -3.2069 0.4985 C.3 1 UNL1 -0.2801 31 C 2.8972 -3.5562 1.4750 C.3 1 UNL1 -0.2851 32 O 0.7062 1.2241 2.2778 O.3 1 UNL1 -0.5396 33 C 1.6430 -0.7009 -0.5080 C.2 1 UNL1 0.5484 34 C 3.1264 -3.3894 -1.8587 C.2 1 UNL1 0.5547 35 O -6.0881 -0.1134 0.3071 O.3 1 UNL1 -0.2772 36 O -5.9196 -2.1485 1.8084 O.3 1 UNL1 -0.2705 37 C 0.2253 2.3629 0.2369 C.ar 1 UNL1 -0.1852 38 C -0.6820 1.7405 -0.6589 C.ar 1 UNL1 0.2868 39 CL 2.9553 -0.3135 2.7230 Cl 1 UNL1 -0.0879 40 CL -0.7033 6.1668 -0.1452 Cl 1 UNL1 -0.0916 41 S -1.3752 -0.8051 -1.6507 S.O2 1 UNL1 2.4289 42 N -0.6034 0.3480 -0.5757 N.pl3 1 UNL1 -0.7393 43 N 2.1383 -1.9060 -0.0954 N.am 1 UNL1 -0.4863 44 N 2.0427 -3.1622 -2.6563 N.am 1 UNL1 -0.6436 45 H 0.1351 -0.6794 1.1353 H 1 UNL1 0.1851 46 H 0.9145 4.2118 1.1117 H 1 UNL1 0.1703 47 H -2.2143 2.0568 -2.1772 H 1 UNL1 0.1965 48 H 2.3636 2.8315 -0.9296 H 1 UNL1 0.1737 49 H -2.2221 4.5103 -1.8529 H 1 UNL1 0.1648 50 H 4.0278 -1.6053 -1.0459 H 1 UNL1 0.1804 51 H -3.9520 0.3751 -1.3269 H 1 UNL1 0.1827 52 H -1.7766 -3.0910 0.0868 H 1 UNL1 0.1731 53 H 0.8730 -3.4442 0.6034 H 1 UNL1 0.1425 54 H 1.2082 -2.1725 1.8214 H 1 UNL1 0.1406 55 H 5.5463 0.4208 2.0365 H 1 UNL1 0.1700 56 H 4.7948 3.1275 -1.2241 H 1 UNL1 0.1637 57 H 4.5640 -4.1120 0.1388 H 1 UNL1 0.1807 58 H 4.7992 -2.5783 0.9898 H 1 UNL1 0.1480 59 H 6.3977 1.9362 0.2579 H 1 UNL1 0.1555 60 H -3.6440 -3.6714 1.5702 H 1 UNL1 0.1666 61 H 3.1690 -3.2927 2.5100 H 1 UNL1 0.1477 62 H 2.6931 -4.6392 1.4689 H 1 UNL1 0.1445 63 H -5.3078 1.7892 -0.0792 H 1 UNL1 0.1427 64 H -6.1868 0.9919 -1.4509 H 1 UNL1 0.1395 65 H -7.0897 1.5551 0.0042 H 1 UNL1 0.1567 66 H -5.8212 -4.1772 2.2659 H 1 UNL1 0.1392 67 H -4.9885 -3.0707 3.4327 H 1 UNL1 0.1385 68 H -6.7862 -3.0730 3.3144 H 1 UNL1 0.1663 @BOND 1 17 44 1 2 26 41 2 3 44 18 1 4 44 34 am 5 47 5 1 6 28 34 2 7 34 3 1 8 49 7 1 9 25 41 2 10 41 20 1 11 41 42 1 12 27 33 2 13 64 14 1 14 5 7 ar 15 5 38 ar 16 51 8 1 17 7 22 ar 18 56 11 1 19 50 3 1 20 48 6 1 21 20 8 ar 22 20 9 ar 23 8 23 ar 24 3 43 1 25 3 30 1 26 38 42 1 27 38 37 ar 28 42 2 1 29 33 43 am 30 33 2 1 31 11 6 ar 32 11 12 ar 33 14 63 1 34 14 65 1 35 14 35 1 36 22 40 1 37 22 4 ar 38 6 19 ar 39 43 29 1 40 52 9 1 41 9 13 ar 42 57 30 1 43 23 35 1 44 23 24 ar 45 37 4 ar 46 37 1 1 47 59 12 1 48 2 1 1 49 2 45 1 50 12 10 ar 51 4 46 1 52 30 58 1 53 30 31 1 54 53 29 1 55 19 1 1 56 19 21 ar 57 1 32 1 58 13 24 ar 59 13 60 1 60 29 31 1 61 29 54 1 62 24 36 1 63 10 21 ar 64 10 55 1 65 62 31 1 66 31 61 1 67 21 39 1 68 36 15 1 69 66 15 1 70 32 16 1 71 15 68 1 72 15 67 1