@MOLECULE n-(3-{[5-iodo-4-({3-[(2-thienylcarbonyl)amino]propyl}amino)-2-pyrimidinyl]amino}phenyl)-1-pyrrolidinecarboxamide 60 63 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 I 2.4343 4.3284 0.3021 I 1 UNL1 0.0150 2 S 8.3417 -3.1417 -1.0497 S.2 1 UNL1 0.3607 3 O -5.8611 -2.3682 0.7014 O.2 1 UNL1 -0.5412 4 O 5.2105 -3.0874 -1.5844 O.2 1 UNL1 -0.5111 5 N -8.1273 -2.7308 0.6125 N.am 1 UNL1 -0.5033 6 N -7.1927 -0.7201 -0.2124 N.am 1 UNL1 -0.5826 7 N 2.0028 0.9692 0.2890 N.pl3 1 UNL1 -0.4954 8 N -2.5619 0.7158 -0.2668 N.pl3 1 UNL1 -0.4534 9 N 4.7788 -3.0790 0.6340 N.am 1 UNL1 -0.6027 10 N -0.2887 0.9080 0.0010 N.ar 1 UNL1 -0.6302 11 N -1.6168 2.9256 -0.2078 N.ar 1 UNL1 -0.5423 12 C -8.9451 -5.0222 0.6151 C.3 1 UNL1 -0.2856 13 C -9.4778 -4.3144 -0.6400 C.3 1 UNL1 -0.2845 14 C -9.1971 -2.8157 -0.4078 C.3 1 UNL1 -0.0782 15 C -7.8921 -4.0696 1.2123 C.3 1 UNL1 -0.0693 16 C -6.9593 -1.9789 0.3591 C.2 1 UNL1 0.7024 17 C -6.1994 0.2658 -0.4043 C.ar 1 UNL1 0.2877 18 C -4.8390 0.0280 -0.2162 C.ar 1 UNL1 -0.3292 19 C 3.4230 -1.0206 0.4617 C.3 1 UNL1 -0.3363 20 C -6.6479 1.5333 -0.8309 C.ar 1 UNL1 -0.3109 21 C 1.9936 -0.5048 0.2666 C.3 1 UNL1 -0.0518 22 C -3.9179 1.0670 -0.4523 C.ar 1 UNL1 0.2739 23 C 3.4255 -2.5613 0.4210 C.3 1 UNL1 -0.0466 24 C -5.7196 2.5395 -1.0612 C.ar 1 UNL1 -0.0452 25 C -4.3559 2.3233 -0.8797 C.ar 1 UNL1 -0.2579 26 C 0.8434 1.6639 0.1231 C.ar 1 UNL1 0.4788 27 C -1.4816 1.5613 -0.1587 C.ar 1 UNL1 0.5679 28 C 0.7613 3.0875 0.0932 C.ar 1 UNL1 -0.4349 29 C 5.6167 -3.2674 -0.4528 C.2 1 UNL1 0.5987 30 C -0.5000 3.6578 -0.0768 C.ar 1 UNL1 0.2007 31 C 6.9821 -3.7007 -0.1329 C.ar 1 UNL1 -0.3135 32 C 7.3830 -4.5759 0.8446 C.ar 1 UNL1 -0.1295 33 C 8.7978 -4.7795 0.8610 C.ar 1 UNL1 -0.1830 34 C 9.4529 -4.0616 -0.1038 C.ar 1 UNL1 -0.2768 35 H -8.1541 -0.4210 -0.3469 H 1 UNL1 0.3159 36 H 2.8980 1.4270 0.3045 H 1 UNL1 0.3221 37 H -2.3623 -0.2826 -0.1321 H 1 UNL1 0.3397 38 H 5.1189 -3.1237 1.5771 H 1 UNL1 0.3097 39 H -9.7591 -5.2086 1.3366 H 1 UNL1 0.1454 40 H -8.5092 -6.0046 0.3755 H 1 UNL1 0.1451 41 H -8.9604 -4.6756 -1.5458 H 1 UNL1 0.1463 42 H -10.5503 -4.5075 -0.7948 H 1 UNL1 0.1449 43 H -10.0936 -2.3048 0.0097 H 1 UNL1 0.1455 44 H -8.9245 -2.3102 -1.3545 H 1 UNL1 0.1341 45 H -6.8582 -4.4324 1.0194 H 1 UNL1 0.1573 46 H -8.0016 -3.9642 2.3127 H 1 UNL1 0.1498 47 H -4.4858 -0.9484 0.1222 H 1 UNL1 0.2067 48 H 4.0905 -0.6356 -0.3375 H 1 UNL1 0.1654 49 H 3.8436 -0.6600 1.4186 H 1 UNL1 0.1497 50 H -7.7044 1.7258 -0.9764 H 1 UNL1 0.1525 51 H 1.3119 -0.8762 1.0696 H 1 UNL1 0.1616 52 H 1.5626 -0.8628 -0.7004 H 1 UNL1 0.1628 53 H 3.0449 -2.9168 -0.5697 H 1 UNL1 0.1728 54 H 2.7525 -2.9809 1.2014 H 1 UNL1 0.1397 55 H -6.0617 3.5217 -1.3910 H 1 UNL1 0.1470 56 H -3.6516 3.1358 -1.0679 H 1 UNL1 0.2044 57 H -0.6642 4.7477 -0.1147 H 1 UNL1 0.1851 58 H 6.7217 -5.0832 1.5316 H 1 UNL1 0.1626 59 H 9.2742 -5.4377 1.5716 H 1 UNL1 0.1659 60 H 10.5139 -4.0461 -0.2848 H 1 UNL1 0.1777 @BOND 1 4 29 2 2 41 13 1 3 55 24 1 4 44 14 1 5 56 25 1 6 24 25 ar 7 24 20 ar 8 2 31 ar 9 2 34 ar 10 50 20 1 11 25 22 ar 12 20 17 ar 13 42 13 1 14 52 21 1 15 13 14 1 16 13 12 1 17 53 23 1 18 29 31 1 19 29 9 am 20 22 8 1 21 22 18 ar 22 14 43 1 23 14 5 1 24 17 18 ar 25 17 6 1 26 35 6 1 27 48 19 1 28 60 34 1 29 8 27 1 30 8 37 1 31 18 47 1 32 6 16 am 33 11 27 ar 34 11 30 ar 35 27 10 ar 36 31 32 ar 37 57 30 1 38 34 33 ar 39 30 28 ar 40 10 26 ar 41 28 26 ar 42 28 1 1 43 26 7 1 44 21 7 1 45 21 19 1 46 21 51 1 47 7 36 1 48 16 5 am 49 16 3 2 50 40 12 1 51 23 19 1 52 23 9 1 53 23 54 1 54 19 49 1 55 5 15 1 56 12 15 1 57 12 39 1 58 9 38 1 59 32 33 ar 60 32 58 1 61 33 59 1 62 45 15 1 63 15 46 1