@MOLECULE posaconazole 93 99 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.2912 2.4203 0.8324 C.3 1 UNL1111111111 -0.4417 2 C 13.9326 -1.0248 -2.5590 C.3 1 UNL1111111111 -0.4951 3 O 10.1486 1.3168 -1.6173 O.2 1 UNL1111111111 -0.4770 4 O 14.6847 -0.9909 -0.2713 O.3 1 UNL1111111111 -0.5638 5 F -9.3945 1.7381 -2.3782 F 1 UNL1111111111 -0.1687 6 F -13.5959 2.3926 -0.4833 F 1 UNL1111111111 -0.1595 7 C -11.5095 2.1007 -1.4858 C.ar 1 UNL1111111111 -0.2958 8 C -2.1185 0.4795 2.4072 C.ar 1 UNL1111111111 -0.2290 9 C -2.1833 0.0434 0.0031 C.ar 1 UNL1111111111 -0.2768 10 C -0.7355 0.4927 2.3662 C.ar 1 UNL1111111111 -0.1080 11 C -0.7890 0.0548 -0.0230 C.ar 1 UNL1111111111 -0.1586 12 C 6.1213 -1.3763 0.4580 C.ar 1 UNL1111111111 -0.2057 13 C 6.3104 1.0271 0.1921 C.ar 1 UNL1111111111 -0.2307 14 C 7.4844 -1.5108 0.2534 C.ar 1 UNL1111111111 -0.1502 15 C 7.6773 0.8965 -0.0182 C.ar 1 UNL1111111111 -0.1252 16 C -12.3928 1.8460 -0.4380 C.ar 1 UNL1111111111 0.2507 17 C -9.8300 -4.0830 -0.2224 C.ar 1 UNL1111111111 0.0654 18 C -9.8614 0.7012 -0.3243 C.ar 1 UNL1111111111 -0.1853 19 C -10.5917 -2.2539 -1.1326 C.ar 1 UNL1111111111 0.0720 20 C 10.4993 -1.4612 0.4130 C.ar 1 UNL1111111111 0.1109 21 C 13.3312 1.3699 0.4589 C.3 1 UNL1111111111 -0.2906 22 C -7.3432 1.1065 -0.3579 C.3 1 UNL1111111111 -0.3247 23 C 1.9603 1.0379 0.0058 C.3 1 UNL1111111111 -0.1170 24 C 1.9997 -0.9324 1.4321 C.3 1 UNL1111111111 -0.1129 25 C 3.4681 1.2692 0.2755 C.3 1 UNL1111111111 -0.1013 26 C 3.5068 -0.7053 1.6977 C.3 1 UNL1111111111 -0.0955 27 C -4.9934 0.3378 0.2216 C.3 1 UNL1111111111 -0.0552 28 C -8.3076 -1.0682 -1.2785 C.3 1 UNL1111111111 -0.1305 29 N -10.9891 -3.4455 -0.6500 N.ar 1 UNL1111111111 -0.4040 30 N -8.7338 -3.3128 -0.4324 N.ar 1 UNL1111111111 -0.2707 31 N 11.7661 -1.2259 0.0984 N.ar 1 UNL1111111111 -0.2603 32 O -4.1790 0.2887 1.3956 O.3 1 UNL1111111111 -0.3463 33 O -8.3943 -0.4922 1.0523 O.3 1 UNL1111111111 -0.3987 34 C -10.2505 1.5127 -1.3939 C.ar 1 UNL1111111111 0.2212 35 C -10.7907 0.4752 0.6968 C.ar 1 UNL1111111111 -0.0379 36 C -2.8311 0.2667 1.2149 C.ar 1 UNL1111111111 0.2339 37 C -0.0640 0.2917 1.1460 C.ar 1 UNL1111111111 0.0807 38 C 5.5109 -0.1047 0.4264 C.ar 1 UNL1111111111 0.1952 39 C 8.2671 -0.3708 0.0191 C.ar 1 UNL1111111111 0.1250 40 C -12.0617 1.0410 0.6516 C.ar 1 UNL1111111111 -0.2513 41 C 10.4881 0.3870 -0.9345 C.ar 1 UNL1111111111 0.6167 42 C 14.2324 -0.1808 -1.3247 C.3 1 UNL1111111111 0.1684 43 C 13.0032 0.6695 -0.8723 C.3 1 UNL1111111111 0.0333 44 N 1.3691 0.3914 1.2000 N.pl3 1 UNL1111111111 -0.4177 45 N 4.1020 -0.0455 0.5118 N.pl3 1 UNL1111111111 -0.4227 46 N -9.2062 -2.1764 -1.0111 N.ar 1 UNL1111111111 -0.1375 47 N 9.6557 -0.5154 -0.2060 N.ar 1 UNL1111111111 -0.4368 48 N 11.7943 -0.1718 -0.7967 N.ar 1 UNL1111111111 -0.3032 49 C -8.4948 0.0835 -0.2394 C.3 1 UNL1111111111 0.2620 50 C -7.0502 -0.4196 1.5178 C.3 1 UNL1111111111 -0.0358 51 C -6.3650 0.7371 0.7720 C.3 1 UNL1111111111 -0.1552 52 H 12.1382 3.1484 0.0262 H 1 UNL1111111111 0.1528 53 H 11.3166 1.9711 1.0541 H 1 UNL1111111111 0.1431 54 H 12.5977 2.9783 1.7251 H 1 UNL1111111111 0.1477 55 H 14.3338 1.8368 0.3850 H 1 UNL1111111111 0.1543 56 H 13.4297 0.6142 1.2659 H 1 UNL1111111111 0.1668 57 H 13.1290 -1.7485 -2.3658 H 1 UNL1111111111 0.1682 58 H 13.6223 -0.4106 -3.4096 H 1 UNL1111111111 0.1542 59 H 14.8176 -1.6019 -2.8535 H 1 UNL1111111111 0.1593 60 H 15.1028 0.4966 -1.4971 H 1 UNL1111111111 0.1390 61 H 13.9513 -1.5573 0.0630 H 1 UNL1111111111 0.3440 62 H -11.7871 2.7295 -2.3309 H 1 UNL1111111111 0.1963 63 H -2.6606 0.6387 3.3367 H 1 UNL1111111111 0.1745 64 H -0.1523 0.6725 3.2709 H 1 UNL1111111111 0.1709 65 H -2.7341 -0.1450 -0.9118 H 1 UNL1111111111 0.1624 66 H -0.2726 -0.1256 -0.9644 H 1 UNL1111111111 0.1576 67 H 5.5113 -2.2655 0.6094 H 1 UNL1111111111 0.1645 68 H 7.9366 -2.5011 0.2536 H 1 UNL1111111111 0.1603 69 H 5.8758 2.0241 0.1761 H 1 UNL1111111111 0.1640 70 H 8.2837 1.7836 -0.2196 H 1 UNL1111111111 0.1827 71 H -12.7779 0.8533 1.4523 H 1 UNL1111111111 0.1891 72 H -9.8209 -5.0671 0.2140 H 1 UNL1111111111 0.2017 73 H -10.5152 -0.1601 1.5488 H 1 UNL1111111111 0.1904 74 H -11.2175 -1.4898 -1.5575 H 1 UNL1111111111 0.2001 75 H 10.1453 -2.2544 1.0551 H 1 UNL1111111111 0.2058 76 H 12.7823 1.4365 -1.6681 H 1 UNL1111111111 0.1694 77 H -6.8710 1.0945 -1.3524 H 1 UNL1111111111 0.1571 78 H -7.7176 2.1376 -0.2178 H 1 UNL1111111111 0.1669 79 H -6.2283 1.6037 1.4628 H 1 UNL1111111111 0.1654 80 H 1.4565 2.0153 -0.1526 H 1 UNL1111111111 0.1462 81 H 1.8401 0.4377 -0.9218 H 1 UNL1111111111 0.1317 82 H 3.9214 1.7422 -0.6235 H 1 UNL1111111111 0.1481 83 H 3.5951 1.9613 1.1366 H 1 UNL1111111111 0.1380 84 H 1.8637 -1.6253 0.5740 H 1 UNL1111111111 0.1342 85 H 1.5283 -1.4018 2.3216 H 1 UNL1111111111 0.1449 86 H 3.6374 -0.0871 2.6144 H 1 UNL1111111111 0.1392 87 H 4.0000 -1.6820 1.8813 H 1 UNL1111111111 0.1420 88 H -4.6026 1.0934 -0.4825 H 1 UNL1111111111 0.1316 89 H -4.9886 -0.6599 -0.2508 H 1 UNL1111111111 0.1369 90 H -7.2510 -1.4348 -1.2215 H 1 UNL1111111111 0.1853 91 H -8.4742 -0.7039 -2.3160 H 1 UNL1111111111 0.1641 92 H -7.1494 -0.2533 2.6027 H 1 UNL1111111111 0.1459 93 H -6.5817 -1.4025 1.3363 H 1 UNL1111111111 0.1446 @BOND 1 1 21 1 2 1 52 1 3 1 53 1 4 1 54 1 5 2 42 1 6 2 57 1 7 2 58 1 8 2 59 1 9 3 41 2 10 4 42 1 11 4 61 1 12 5 34 1 13 6 16 1 14 7 16 ar 15 7 34 ar 16 7 62 1 17 8 10 ar 18 8 36 ar 19 8 63 1 20 9 11 ar 21 9 36 ar 22 9 65 1 23 10 37 ar 24 10 64 1 25 11 37 ar 26 11 66 1 27 12 14 ar 28 12 38 ar 29 12 67 1 30 13 15 ar 31 13 38 ar 32 13 69 1 33 14 39 ar 34 14 68 1 35 15 39 ar 36 15 70 1 37 16 40 ar 38 17 29 ar 39 17 30 ar 40 17 72 1 41 18 34 ar 42 18 35 ar 43 18 49 1 44 19 29 ar 45 19 46 ar 46 19 74 1 47 20 31 ar 48 20 47 ar 49 20 75 1 50 21 43 1 51 21 55 1 52 21 56 1 53 22 49 1 54 22 51 1 55 22 77 1 56 22 78 1 57 23 25 1 58 23 44 1 59 23 80 1 60 23 81 1 61 24 26 1 62 24 44 1 63 24 84 1 64 24 85 1 65 25 45 1 66 25 82 1 67 25 83 1 68 26 45 1 69 26 86 1 70 26 87 1 71 27 32 1 72 27 51 1 73 27 88 1 74 27 89 1 75 28 46 1 76 28 49 1 77 28 90 1 78 28 91 1 79 30 46 ar 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