@MOLECULE idelalisib 49 53 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 F 5.4126 -0.4947 -1.1807 F 1 UNL1 -0.1324 2 O 3.5576 1.3493 -0.9112 O.2 1 UNL1 -0.4225 3 N 1.5569 0.7430 -0.0211 N.ar 1 UNL1 -0.4865 4 N -1.5620 -0.7909 0.5246 N.pl3 1 UNL1 -0.5121 5 N 1.1664 -1.4720 0.7469 N.ar 1 UNL1 -0.5231 6 N -3.2093 0.8889 0.4641 N.ar 1 UNL1 -0.5533 7 N -3.8698 -2.6548 -0.5847 N.pl3 1 UNL1 -0.3620 8 N -5.9283 -1.8030 -1.0433 N.2 1 UNL1 -0.3805 9 N -5.4583 0.5314 -0.3464 N.ar 1 UNL1 -0.4306 10 C -0.6121 0.1473 1.1375 C.3 1 UNL1 0.0796 11 C 0.7723 -0.2270 0.5873 C.ar 1 UNL1 0.4024 12 C -0.5974 0.0332 2.6764 C.3 1 UNL1 -0.2784 13 C 2.8997 0.4539 -0.4484 C.ar 1 UNL1 0.5940 14 C 3.3127 -0.9279 -0.2568 C.ar 1 UNL1 -0.3350 15 C 2.4294 -1.8620 0.3243 C.ar 1 UNL1 0.2876 16 C 0.2749 1.1259 3.2843 C.3 1 UNL1 -0.4371 17 C 1.0558 2.0675 -0.2758 C.ar 1 UNL1 0.1495 18 C -2.8547 -0.4054 0.2734 C.ar 1 UNL1 0.4342 19 C -3.8221 -1.3023 -0.2483 C.ar 1 UNL1 -0.2365 20 C 4.5876 -1.3711 -0.6427 C.ar 1 UNL1 0.2974 21 C 2.8325 -3.2023 0.4988 C.ar 1 UNL1 -0.2400 22 C 0.0167 2.2431 -1.1960 C.ar 1 UNL1 -0.1654 23 C 1.6299 3.1533 0.3902 C.ar 1 UNL1 -0.1508 24 C -5.1368 -0.7724 -0.5458 C.ar 1 UNL1 0.3185 25 C 4.9978 -2.6836 -0.4750 C.ar 1 UNL1 -0.2888 26 C 4.0987 -3.5939 0.1020 C.ar 1 UNL1 -0.0319 27 C -0.4756 3.5256 -1.4181 C.ar 1 UNL1 -0.1168 28 C 1.1319 4.4309 0.1460 C.ar 1 UNL1 -0.1325 29 C 0.0782 4.6160 -0.7474 C.ar 1 UNL1 -0.1443 30 C -5.1582 -2.9010 -1.0646 C.3 1 UNL1 0.1676 31 C -4.4721 1.2943 0.1420 C.ar 1 UNL1 0.2676 32 H -0.9001 1.2043 0.8537 H 1 UNL1 0.2095 33 H -1.6375 0.1243 3.0523 H 1 UNL1 0.1611 34 H -0.2422 -0.9689 2.9891 H 1 UNL1 0.1616 35 H -1.3311 -1.7734 0.6203 H 1 UNL1 0.3293 36 H -0.0797 2.1277 3.0092 H 1 UNL1 0.1527 37 H 0.2681 1.0705 4.3798 H 1 UNL1 0.1509 38 H 1.3201 1.0419 2.9641 H 1 UNL1 0.1474 39 H 2.1351 -3.9063 0.9503 H 1 UNL1 0.1798 40 H -0.4032 1.3895 -1.7278 H 1 UNL1 0.1728 41 H 2.4642 3.0028 1.0740 H 1 UNL1 0.1700 42 H 5.9903 -3.0100 -0.7794 H 1 UNL1 0.1835 43 H 4.4134 -4.6310 0.2384 H 1 UNL1 0.1557 44 H -3.0998 -3.2825 -0.5440 H 1 UNL1 0.3247 45 H -1.2959 3.6746 -2.1200 H 1 UNL1 0.1593 46 H 1.5730 5.2872 0.6539 H 1 UNL1 0.1536 47 H -0.3104 5.6165 -0.9275 H 1 UNL1 0.1500 48 H -5.4814 -3.8772 -1.4031 H 1 UNL1 0.1998 49 H -4.6885 2.3627 0.3153 H 1 UNL1 0.2004 @BOND 1 45 27 1 2 40 22 1 3 27 22 ar 4 27 29 ar 5 48 30 1 6 22 17 ar 7 1 20 1 8 30 8 1 9 30 7 1 10 8 24 2 11 47 29 1 12 2 13 2 13 42 25 1 14 29 28 ar 15 20 25 ar 16 20 14 ar 17 7 44 1 18 7 19 1 19 24 9 ar 20 24 19 ar 21 25 26 ar 22 13 14 ar 23 13 3 ar 24 9 31 ar 25 17 3 1 26 17 23 ar 27 14 15 ar 28 19 18 ar 29 3 11 ar 30 26 43 1 31 26 21 ar 32 31 49 1 33 31 6 ar 34 28 23 ar 35 28 46 1 36 18 6 ar 37 18 4 1 38 15 21 ar 39 15 5 ar 40 23 41 1 41 21 39 1 42 4 35 1 43 4 10 1 44 11 5 ar 45 11 10 1 46 32 10 1 47 10 12 1 48 12 34 1 49 12 33 1 50 12 16 1 51 38 16 1 52 36 16 1 53 16 37 1