@MOLECULE (11beta)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl 4-({4-[(1,4-dioxo-1,2,3,4-tetrahydro-6-phthalazinyl)amino]butyl}amino)-4-oxobutanoate 98 103 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.7486 -0.1777 -0.1835 O.3 1 UNL1 -0.6101 2 O -1.2249 3.9138 0.4687 O.3 1 UNL1 -0.5674 3 O 3.3056 0.9374 2.5785 O.2 1 UNL1 -0.4055 4 O 4.9094 1.5079 0.4892 O.3 1 UNL1 -0.4176 5 O -7.2122 2.3587 -2.4738 O.2 1 UNL1 -0.4718 6 O 5.3439 3.5917 -0.2198 O.2 1 UNL1 -0.5023 7 O 8.2931 -0.4808 -1.2196 O.2 1 UNL1 -0.5457 8 O -2.2512 -4.7728 2.4011 O.2 1 UNL1 -0.4794 9 O -4.8700 -2.1530 -1.3587 O.2 1 UNL1 -0.4665 10 N 6.0900 -0.7715 -0.8384 N.am 1 UNL1 -0.6039 11 N 1.4478 -3.2552 -0.7887 N.pl3 1 UNL1 -0.5437 12 N -4.1593 -4.1075 1.4493 N.ar 1 UNL1 -0.4128 13 N -4.8089 -3.1649 0.6347 N.ar 1 UNL1 -0.4234 14 C 0.3216 1.3537 1.0091 C.3 1 UNL1 0.0588 15 C -0.8738 0.3674 1.0979 C.3 1 UNL1 -0.1419 16 C -2.1973 1.1283 1.1869 C.3 1 UNL1 -0.1140 17 C -2.3679 1.9052 -0.1411 C.3 1 UNL1 -0.1647 18 C 1.5127 0.3485 1.1028 C.3 1 UNL1 0.1772 19 C 0.2056 2.1041 -0.3157 C.3 1 UNL1 -0.3575 20 C -3.7238 2.6681 -0.2081 C.3 1 UNL1 0.0552 21 C -1.1554 2.8223 -0.4300 C.3 1 UNL1 0.1565 22 C -0.4843 -0.5834 2.2397 C.3 1 UNL1 -0.2734 23 C 1.0494 -0.7317 2.1027 C.3 1 UNL1 -0.3206 24 C -3.3587 0.1445 1.3615 C.3 1 UNL1 -0.2783 25 C 0.4232 2.3147 2.1951 C.3 1 UNL1 -0.4797 26 C -4.8540 1.7113 0.1170 C.2 1 UNL1 0.1110 27 C -4.6954 0.8864 1.3568 C.3 1 UNL1 -0.2961 28 C -3.8755 3.2163 -1.6515 C.3 1 UNL1 -0.2815 29 C -3.8208 3.8238 0.7983 C.3 1 UNL1 -0.4450 30 C 2.8429 1.0066 1.4728 C.2 1 UNL1 0.4103 31 C -5.3012 3.6648 -1.9594 C.3 1 UNL1 -0.3820 32 C -5.9851 1.6429 -0.6005 C.2 1 UNL1 -0.3687 33 C -6.2576 2.5145 -1.7493 C.2 1 UNL1 0.4946 34 C 3.5166 1.7575 0.3424 C.3 1 UNL1 -0.1299 35 C 5.7521 2.5243 0.1575 C.2 1 UNL1 0.6075 36 C 7.1830 2.1180 0.3282 C.3 1 UNL1 -0.3298 37 C 7.3931 0.6525 0.6954 C.3 1 UNL1 -0.3459 38 C 7.3183 -0.2263 -0.5398 C.2 1 UNL1 0.5797 39 C 5.9668 -1.6397 -2.0184 C.3 1 UNL1 -0.0602 40 C 4.5003 -1.7923 -2.4479 C.3 1 UNL1 -0.2967 41 C 3.7251 -2.6950 -1.4832 C.3 1 UNL1 -0.2861 42 C 2.2618 -2.8321 -1.9426 C.3 1 UNL1 -0.0918 43 C 0.0639 -3.1536 -0.8074 C.ar 1 UNL1 0.2629 44 C -0.6479 -3.7538 0.2593 C.ar 1 UNL1 -0.2574 45 C -0.6335 -2.3903 -1.7665 C.ar 1 UNL1 -0.2946 46 C -2.0162 -3.5768 0.3439 C.ar 1 UNL1 -0.0014 47 C -2.7084 -2.8307 -0.6156 C.ar 1 UNL1 -0.2117 48 C -2.0083 -2.2353 -1.6672 C.ar 1 UNL1 -0.0012 49 C -2.7596 -4.1688 1.4799 C.ar 1 UNL1 0.5415 50 C -4.1663 -2.7019 -0.5391 C.ar 1 UNL1 0.5644 51 H -0.8945 -0.2416 0.1542 H 1 UNL1 0.1460 52 H -2.1829 1.8449 2.0392 H 1 UNL1 0.1539 53 H -2.3890 1.1432 -0.9651 H 1 UNL1 0.1451 54 H 1.0246 2.8354 -0.4326 H 1 UNL1 0.1432 55 H 0.3235 1.3964 -1.1624 H 1 UNL1 0.1697 56 H -1.2499 3.2687 -1.4497 H 1 UNL1 0.1137 57 H -0.9954 -1.5551 2.1575 H 1 UNL1 0.1424 58 H -0.7611 -0.1699 3.2227 H 1 UNL1 0.1469 59 H 1.5487 -0.6056 3.0817 H 1 UNL1 0.1746 60 H 1.3266 -1.7400 1.7544 H 1 UNL1 0.1472 61 H -3.2424 -0.4232 2.3029 H 1 UNL1 0.1415 62 H -3.3460 -0.6064 0.5481 H 1 UNL1 0.1476 63 H -0.5133 2.8735 2.3432 H 1 UNL1 0.1780 64 H 1.2230 3.0493 2.0623 H 1 UNL1 0.1423 65 H 0.6186 1.7846 3.1364 H 1 UNL1 0.1607 66 H -4.7672 1.5518 2.2446 H 1 UNL1 0.1577 67 H -5.5254 0.1575 1.4657 H 1 UNL1 0.1554 68 H -3.5742 2.4388 -2.3808 H 1 UNL1 0.1424 69 H -3.1808 4.0659 -1.7983 H 1 UNL1 0.1481 70 H -4.8575 4.1374 0.9574 H 1 UNL1 0.1422 71 H -3.2605 4.7042 0.4539 H 1 UNL1 0.1683 72 H -3.3921 3.5509 1.7688 H 1 UNL1 0.1525 73 H 1.5083 -1.1250 -0.2404 H 1 UNL1 0.3535 74 H -5.3798 4.0469 -2.9964 H 1 UNL1 0.1682 75 H -5.6034 4.5099 -1.3084 H 1 UNL1 0.1698 76 H -0.3438 4.3118 0.6057 H 1 UNL1 0.3143 77 H -6.7805 0.9344 -0.3713 H 1 UNL1 0.1797 78 H 3.2389 1.3784 -0.6620 H 1 UNL1 0.1735 79 H 3.2799 2.8408 0.3978 H 1 UNL1 0.1761 80 H 7.7409 2.3672 -0.6083 H 1 UNL1 0.1968 81 H 7.6362 2.7750 1.1091 H 1 UNL1 0.1904 82 H 8.4039 0.5168 1.1453 H 1 UNL1 0.1843 83 H 6.6787 0.3238 1.4790 H 1 UNL1 0.1831 84 H 5.2466 -0.4677 -0.3808 H 1 UNL1 0.3264 85 H 6.5761 -1.2188 -2.8558 H 1 UNL1 0.1576 86 H 6.4195 -2.6311 -1.7822 H 1 UNL1 0.1470 87 H 4.4669 -2.2101 -3.4733 H 1 UNL1 0.1491 88 H 4.0192 -0.7955 -2.5153 H 1 UNL1 0.1548 89 H 4.2059 -3.6889 -1.4157 H 1 UNL1 0.1474 90 H 3.7655 -2.2710 -0.4580 H 1 UNL1 0.1609 91 H 1.8906 -1.8482 -2.3169 H 1 UNL1 0.1562 92 H 2.1761 -3.5528 -2.7851 H 1 UNL1 0.1364 93 H 1.8519 -4.0072 -0.2401 H 1 UNL1 0.3085 94 H -0.1292 -4.3475 1.0143 H 1 UNL1 0.1884 95 H -0.1035 -1.9227 -2.5924 H 1 UNL1 0.1696 96 H -2.5583 -1.6483 -2.4128 H 1 UNL1 0.1824 97 H -4.6684 -4.2891 2.3194 H 1 UNL1 0.3252 98 H -5.8174 -3.3478 0.5681 H 1 UNL1 0.3216 @BOND 1 87 40 1 2 74 31 1 3 85 39 1 4 92 42 1 5 95 45 1 6 88 40 1 7 5 33 2 8 40 39 1 9 40 41 1 10 96 48 1 11 68 28 1 12 91 42 1 13 39 86 1 14 39 10 1 15 31 33 1 16 31 28 1 17 31 75 1 18 42 41 1 19 42 11 1 20 69 28 1 21 45 48 ar 22 45 43 ar 23 33 32 1 24 48 47 ar 25 28 20 1 26 41 89 1 27 41 90 1 28 56 21 1 29 9 50 2 30 7 38 2 31 55 19 1 32 53 17 1 33 10 38 am 34 10 84 1 35 43 11 1 36 43 44 ar 37 11 93 1 38 78 34 1 39 47 50 ar 40 47 46 ar 41 80 36 1 42 32 77 1 43 32 26 2 44 38 37 1 45 50 13 ar 46 54 19 1 47 21 19 1 48 21 17 1 49 21 2 1 50 19 14 1 51 73 1 1 52 6 35 2 53 20 17 1 54 20 26 1 55 20 29 1 56 1 18 1 57 17 16 1 58 26 27 1 59 51 15 1 60 35 36 1 61 35 4 1 62 44 46 ar 63 44 94 1 64 36 37 1 65 36 81 1 66 34 79 1 67 34 4 1 68 34 30 1 69 46 49 ar 70 71 29 1 71 2 76 1 72 62 24 1 73 98 13 1 74 13 12 ar 75 37 82 1 76 37 83 1 77 29 70 1 78 29 72 1 79 14 15 1 80 14 18 1 81 14 25 1 82 15 16 1 83 15 22 1 84 18 30 1 85 18 23 1 86 16 24 1 87 16 52 1 88 27 24 1 89 27 67 1 90 27 66 1 91 24 61 1 92 12 49 ar 93 12 97 1 94 30 3 2 95 49 8 2 96 60 23 1 97 64 25 1 98 23 22 1 99 23 59 1 100 57 22 1 101 25 63 1 102 25 65 1 103 22 58 1