@MOLECULE darunavir 75 78 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 5.7305 0.9192 0.6646 C.3 1 UNL1 -0.2271 2 C 4.7149 0.6930 1.8057 C.3 1 UNL1 0.1016 3 C 7.1033 0.6078 1.3239 C.3 1 UNL1 0.3128 4 C -0.6365 -1.1077 0.1412 C.3 1 UNL1 0.0886 5 C 0.5545 -0.2505 -0.3776 C.3 1 UNL1 0.0550 6 C -6.1872 0.5309 0.9348 C.ar 1 UNL1 0.0281 7 C -4.5398 2.1545 0.2254 C.ar 1 UNL1 0.0307 8 C -7.2040 1.3138 0.4129 C.ar 1 UNL1 -0.3418 9 C -5.5380 2.9556 -0.3050 C.ar 1 UNL1 -0.3473 10 C 3.0245 -0.5239 -3.0554 C.ar 1 UNL1 -0.1804 11 C 2.1830 1.5794 -2.2190 C.ar 1 UNL1 -0.1467 12 C 4.1523 0.1258 -3.5522 C.ar 1 UNL1 -0.1477 13 C 3.3152 2.2248 -2.7098 C.ar 1 UNL1 -0.1331 14 C 4.2998 1.5006 -3.3800 C.ar 1 UNL1 -0.1648 15 C -1.9389 -0.7547 -0.6139 C.3 1 UNL1 -0.1107 16 C -3.4751 -2.5204 0.1659 C.3 1 UNL1 -0.0936 17 C 0.8125 -0.5059 -1.8830 C.3 1 UNL1 -0.3365 18 C -4.1875 -4.4964 -1.2083 C.3 1 UNL1 -0.4669 19 C -5.6574 -2.4580 -1.1278 C.3 1 UNL1 -0.4512 20 H -0.3406 -2.7740 -0.9103 H 1 UNL1 0.3105 21 H 1.9038 -1.5922 0.5837 H 1 UNL1 0.3394 22 H -8.8430 3.0623 -0.6611 H 1 UNL1 0.3057 23 H -7.6876 4.2017 -1.1615 H 1 UNL1 0.3051 24 C -4.8539 0.9379 0.8373 C.ar 1 UNL1 -0.4903 25 C -6.8847 2.5364 -0.2194 C.ar 1 UNL1 0.3282 26 C 2.0338 0.2011 -2.3894 C.ar 1 UNL1 0.0080 27 O -2.4095 0.7392 1.7081 O.2 1 UNL1 -0.9247 28 O -4.1325 -0.9399 2.4888 O.2 1 UNL1 -0.9150 29 O 2.4723 1.5636 0.6422 O.2 1 UNL1 -0.5588 30 C 5.5122 -0.0574 2.8932 C.3 1 UNL1 -0.0615 31 C 5.6341 -0.0935 -0.4837 C.3 1 UNL1 -0.3124 32 C 6.7069 -1.1401 -0.1516 C.3 1 UNL1 -0.0250 33 O -0.3231 -2.4746 0.0183 O.3 1 UNL1 -0.5610 34 C 2.6018 0.3702 0.8049 C.2 1 UNL1 0.7265 35 O 3.6783 -0.2092 1.4343 O.3 1 UNL1 -0.4436 36 C -4.2128 -2.9665 -1.1246 C.3 1 UNL1 -0.0715 37 O 6.8746 0.2695 2.6754 O.3 1 UNL1 -0.4190 38 O 7.6847 -0.4737 0.6415 O.3 1 UNL1 -0.4192 39 N -7.8848 3.3112 -0.7640 N.pl3 1 UNL1 -0.6338 40 N 1.7272 -0.6111 0.4206 N.am 1 UNL1 -0.5894 41 N -3.1790 -1.0803 0.0923 N.3 1 UNL1 -0.7606 42 S -3.5854 -0.0726 1.4688 S.O2 1 UNL1 2.3612 43 H 5.6660 1.9557 0.2851 H 1 UNL1 0.1609 44 H 4.2683 1.6436 2.1648 H 1 UNL1 0.1567 45 H 7.8808 1.3894 1.3552 H 1 UNL1 0.1435 46 H -1.9463 0.3372 -0.8530 H 1 UNL1 0.1554 47 H -1.9521 -1.2817 -1.5976 H 1 UNL1 0.1386 48 H 5.3014 0.2845 3.9177 H 1 UNL1 0.1459 49 H 5.3867 -1.1518 2.8214 H 1 UNL1 0.1474 50 H -0.7351 -0.9869 1.2502 H 1 UNL1 0.1915 51 H 4.6329 -0.5431 -0.5832 H 1 UNL1 0.1630 52 H 5.8340 0.3957 -1.4537 H 1 UNL1 0.1519 53 H 0.3193 0.8400 -0.2109 H 1 UNL1 0.1827 54 H -4.1116 -2.7551 1.0512 H 1 UNL1 0.1637 55 H -2.5467 -3.1211 0.3030 H 1 UNL1 0.1453 56 H -6.4467 -0.4117 1.4354 H 1 UNL1 0.1684 57 H -3.4977 2.4971 0.1679 H 1 UNL1 0.1691 58 H 6.3120 -1.9860 0.4336 H 1 UNL1 0.1280 59 H 7.2638 -1.5071 -1.0261 H 1 UNL1 0.1321 60 H -8.2370 0.9936 0.4895 H 1 UNL1 0.1610 61 H -5.2907 3.8980 -0.7799 H 1 UNL1 0.1597 62 H 0.8985 -1.5961 -2.0656 H 1 UNL1 0.1489 63 H -0.0670 -0.1667 -2.4699 H 1 UNL1 0.1571 64 H -3.6849 -2.5431 -2.0112 H 1 UNL1 0.1283 65 H 2.9206 -1.5981 -3.1886 H 1 UNL1 0.1491 66 H 1.4303 2.1511 -1.6762 H 1 UNL1 0.1634 67 H -4.6849 -4.9539 -0.3452 H 1 UNL1 0.1500 68 H -4.7037 -4.8514 -2.1068 H 1 UNL1 0.1444 69 H -3.1642 -4.8838 -1.2438 H 1 UNL1 0.1412 70 H -5.6845 -1.3618 -1.0755 H 1 UNL1 0.1524 71 H -6.1833 -2.7560 -2.0397 H 1 UNL1 0.1354 72 H -6.2253 -2.8468 -0.2760 H 1 UNL1 0.1443 73 H 4.9185 -0.4427 -4.0756 H 1 UNL1 0.1500 74 H 3.4331 3.2965 -2.5598 H 1 UNL1 0.1519 75 H 5.1806 2.0080 -3.7670 H 1 UNL1 0.1509 @BOND 1 73 12 1 2 75 14 1 3 12 14 ar 4 12 10 ar 5 14 13 ar 6 65 10 1 7 10 26 ar 8 13 74 1 9 13 11 ar 10 63 17 1 11 26 11 ar 12 26 17 1 13 11 66 1 14 68 18 1 15 62 17 1 16 71 19 1 17 64 36 1 18 17 5 1 19 47 15 1 20 52 31 1 21 69 18 1 22 18 36 1 23 18 67 1 24 23 39 1 25 19 36 1 26 19 70 1 27 19 72 1 28 36 16 1 29 59 32 1 30 20 33 1 31 46 15 1 32 61 9 1 33 39 22 1 34 39 25 1 35 15 41 1 36 15 4 1 37 51 31 1 38 31 32 1 39 31 1 1 40 5 53 1 41 5 4 1 42 5 40 1 43 9 25 ar 44 9 7 ar 45 25 8 ar 46 32 58 1 47 32 38 1 48 33 4 1 49 41 16 1 50 41 42 1 51 4 50 1 52 16 55 1 53 16 54 1 54 57 7 1 55 7 24 ar 56 43 1 1 57 8 60 1 58 8 6 ar 59 40 21 1 60 40 34 am 61 38 3 1 62 29 34 2 63 1 3 1 64 1 2 1 65 34 35 1 66 24 6 ar 67 24 42 1 68 6 56 1 69 3 45 1 70 3 37 1 71 35 2 1 72 42 27 2 73 42 28 2 74 2 44 1 75 2 30 1 76 37 30 1 77 49 30 1 78 30 48 1