@MOLECULE (1s,5z,7z)-1,25-dihydroxy-9,10-secocholesta-5,7,10-trien-3-yl n-(4-azido-2-nitrophenyl)glycinate 48 50 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 5.9513 1.0336 -2.2544 O.2 1 UNL1 -0.4858 2 O -2.2384 -1.9807 -0.7454 O.3 1 UNL1 -0.3038 3 O 1.7085 -3.9250 -2.5413 O.2 1 UNL1 -0.4285 4 O -1.6734 0.1695 -0.2011 O.2 1 UNL1 -0.3526 5 O -6.8466 3.4018 0.2113 O.2 1 UNL1 -0.3609 6 O -5.0385 2.2551 -0.0613 O.2 1 UNL1 -0.4220 7 N -5.0800 -0.3437 -0.3983 N.pl3 1 UNL1 0.0779 8 N -6.2536 2.3560 0.0285 N.pl3 1 UNL1 0.6586 9 N -10.7582 0.2073 0.0055 N.2 1 UNL1 -0.3315 10 N -11.3708 1.2632 0.3138 N.2 1 UNL1 0.4066 11 N -12.1286 2.0682 0.5641 N.2 1 UNL1 -0.1198 12 C 4.9485 0.4104 0.6781 C.3 1 UNL1 -0.1722 13 C 4.4279 1.8522 0.8143 C.2 1 UNL1 0.0604 14 C 3.7874 -0.4914 1.5405 C.2 1 UNL1 -0.1173 15 C 3.2031 1.7243 1.3744 C.2 1 UNL1 -0.0642 16 C 2.8723 0.4574 1.7616 C.2 1 UNL1 0.0629 17 C 6.1873 -0.0131 1.2466 C.2 1 UNL1 -0.0174 18 C 5.1587 2.9962 0.3626 C.2 1 UNL1 -0.4873 19 C 4.0747 -1.8255 2.0438 C.2 1 UNL1 0.0378 20 C 4.7315 -0.1500 -0.6720 C.3 1 UNL1 0.2166 21 C 6.3682 -1.1347 1.8680 C.2 1 UNL1 -0.0328 22 C 5.4509 -2.0155 2.2296 C.2 1 UNL1 -0.0142 23 C 6.4916 2.8637 -0.0168 C.1 1 UNL1 0.0766 24 C 4.6074 4.2246 0.2972 C.2 1 UNL1 0.5987 25 C 3.0917 -2.7473 2.3058 C.3 1 UNL1 -0.1696 26 C 7.6782 2.7121 -0.3274 C.1 1 UNL1 -0.1903 27 C 8.9402 2.5456 -0.6661 C.1 1 UNL1 0.2510 28 C 1.6934 -2.4432 2.0777 C.3 1 UNL1 -0.1554 29 C 10.1558 2.3735 -0.9897 C.1 1 UNL1 -0.5963 30 C 1.1108 -2.6312 0.8428 C.2 1 UNL1 0.0453 31 C -0.1933 -2.2861 0.5586 C.2 1 UNL1 -0.0072 32 C 6.0374 0.4349 -3.2256 C.2 1 UNL1 0.5035 33 C 11.3992 2.1954 -1.3008 C.3 1 UNL1 0.3730 34 C 1.8440 -3.2012 -0.2959 C.2 1 UNL1 -0.6640 35 C -0.9253 -2.3391 -0.6043 C.2 1 UNL1 0.1506 36 C 1.1584 -3.4025 -1.5972 C.2 1 UNL1 0.4921 37 C -0.1867 -2.9086 -1.5907 C.2 1 UNL1 -0.0849 38 C 3.1407 -3.5194 -0.1738 C.2 1 UNL1 0.5935 39 C -2.5078 -0.6584 -0.4268 C.2 1 UNL1 0.6147 40 C -3.9207 -0.4934 -0.4354 C.3 1 UNL1 -0.0262 41 C -6.3747 -0.1489 -0.3288 C.ar 1 UNL1 0.0529 42 C -7.0287 1.1496 -0.0940 C.ar 1 UNL1 -0.1508 43 C -7.3741 -1.1236 -0.4391 C.ar 1 UNL1 -0.0601 44 C -8.3921 1.1537 -0.0093 C.ar 1 UNL1 0.0580 45 C -8.6454 -0.9949 -0.3339 C.ar 1 UNL1 0.0211 46 C -9.3789 0.1727 -0.0975 C.ar 1 UNL1 0.0920 47 H 3.3287 -3.7234 2.7316 H 1 UNL1 0.1845 48 H 1.1308 -2.0307 2.9153 H 1 UNL1 0.1869 @BOND 1 32 1 2 2 3 36 2 3 36 37 1 4 36 34 1 5 37 35 2 6 33 29 1 7 29 27 3 8 2 35 1 9 2 39 1 10 20 12 1 11 27 26 1 12 35 31 1 13 43 45 ar 14 43 41 ar 15 40 39 1 16 40 7 1 17 39 4 2 18 7 41 1 19 45 46 ar 20 41 42 ar 21 26 23 3 22 34 38 2 23 34 30 1 24 46 44 ar 25 46 9 1 26 42 44 ar 27 42 8 1 28 6 8 2 29 23 18 1 30 9 10 2 31 8 5 2 32 24 18 2 33 10 11 2 34 18 13 1 35 31 30 2 36 12 13 1 37 12 17 1 38 12 14 1 39 13 15 2 40 30 28 1 41 17 21 2 42 15 16 1 43 14 16 2 44 14 19 1 45 21 22 1 46 19 22 2 47 19 25 1 48 28 25 1 49 28 48 1 50 25 47 1