REMARK Name = LIG000963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.025 -2.999 -0.008 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.464 -1.911 0.722 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -1.771 -1.454 0.511 0.00 0.00 +0.009 A ATOM 4 C LIG 1 -2.612 -2.062 -0.437 0.00 0.00 -0.018 A ATOM 5 C LIG 1 -2.094 -3.134 -1.183 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -0.790 -3.596 -0.975 0.00 0.00 +0.013 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.995 -1.595 -0.635 0.00 0.00 -0.018 A ATOM 8 C LIG 1 -4.281 -0.236 -0.850 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -5.596 0.209 -1.025 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -6.654 -0.704 -0.978 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -6.387 -2.064 -0.794 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -5.071 -2.501 -0.616 0.00 0.00 +0.009 A BRANCH 10 13 ATOM 13 C LIG 1 -8.065 -0.258 -1.179 0.00 0.00 +0.076 C ATOM 14 C LIG 1 -8.510 0.965 -0.507 0.00 0.00 +0.035 A ATOM 15 C LIG 1 -9.319 1.932 -1.081 0.00 0.00 +0.097 A ATOM 16 S LIG 1 -9.477 3.319 -0.125 0.00 0.00 -0.075 S ATOM 17 C LIG 1 -8.591 2.641 1.155 0.00 0.00 -0.008 A ATOM 18 C LIG 1 -8.410 3.421 2.417 0.00 0.00 +0.052 C ATOM 19 N LIG 1 -10.028 1.848 -2.287 0.00 0.00 -0.275 N ATOM 20 C LIG 1 -10.401 0.670 -2.915 0.00 0.00 +0.164 A ATOM 21 N LIG 1 -11.084 0.933 -4.010 0.00 0.00 -0.132 NA ATOM 22 N LIG 1 -11.179 2.280 -4.138 0.00 0.00 -0.134 NA ATOM 23 C LIG 1 -10.139 -0.705 -2.415 0.00 0.00 +0.184 C ATOM 24 C LIG 1 -10.553 2.837 -3.122 0.00 0.00 +0.135 A ATOM 25 C LIG 1 -10.383 4.304 -2.987 0.00 0.00 +0.088 C ATOM 26 C LIG 1 -8.147 1.362 0.857 0.00 0.00 -0.029 A ATOM 27 C LIG 1 -7.398 0.512 1.842 0.00 0.00 +0.045 C ATOM 28 N LIG 1 -8.785 -0.973 -1.957 0.00 0.00 -0.271 NA BRANCH 23 29 ATOM 29 C LIG 1 -11.215 -1.342 -1.549 0.00 0.00 +0.155 C BRANCH 29 30 ATOM 30 C LIG 1 -11.554 -0.631 -0.268 0.00 0.00 +0.310 C ATOM 31 O LIG 1 -11.912 0.534 -0.197 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 -11.489 -1.503 0.775 0.00 0.00 -0.459 OA BRANCH 32 33 ATOM 33 C LIG 1 -11.976 -1.132 2.091 0.00 0.00 +0.105 C ATOM 34 C LIG 1 -11.769 -2.390 2.950 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -11.159 0.012 2.697 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -13.473 -0.806 2.055 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 39 ATOM 37 N LIG 1 1.945 -3.368 1.448 0.00 0.00 -0.307 N ATOM 38 H LIG 1 1.382 -3.002 2.200 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 1.396 -3.548 0.197 0.00 0.00 +0.244 C ATOM 40 O LIG 1 1.956 -4.156 -0.708 0.00 0.00 -0.270 OA BRANCH 37 41 ATOM 41 C LIG 1 3.238 -3.920 1.790 0.00 0.00 +0.139 C BRANCH 41 45 ATOM 42 C LIG 1 6.523 -1.323 0.735 0.00 0.00 +0.001 A ATOM 43 C LIG 1 6.515 -2.656 0.314 0.00 0.00 +0.010 A ATOM 44 C LIG 1 5.441 -3.485 0.643 0.00 0.00 +0.006 A ATOM 45 C LIG 1 4.373 -3.000 1.412 0.00 0.00 -0.030 A ATOM 46 C LIG 1 4.404 -1.668 1.854 0.00 0.00 +0.006 A ATOM 47 C LIG 1 5.471 -0.832 1.517 0.00 0.00 +0.010 A BRANCH 42 53 ATOM 48 C LIG 1 5.310 3.580 -1.778 0.00 0.00 +0.052 C ATOM 49 C LIG 1 6.271 2.744 -0.995 0.00 0.00 -0.008 A ATOM 50 C LIG 1 6.359 1.361 -0.933 0.00 0.00 -0.029 A ATOM 51 C LIG 1 5.467 0.444 -1.720 0.00 0.00 +0.045 C ATOM 52 C LIG 1 7.417 0.929 -0.022 0.00 0.00 +0.035 A ATOM 53 C LIG 1 7.685 -0.457 0.384 0.00 0.00 +0.076 C ATOM 54 N LIG 1 8.858 -0.970 0.487 0.00 0.00 -0.271 NA ATOM 55 C LIG 1 10.111 -0.249 0.267 0.00 0.00 +0.184 C ATOM 56 C LIG 1 10.234 0.959 1.135 0.00 0.00 +0.164 A ATOM 57 N LIG 1 9.326 2.005 1.155 0.00 0.00 -0.275 N ATOM 58 C LIG 1 9.922 2.942 1.995 0.00 0.00 +0.135 A ATOM 59 C LIG 1 9.350 4.239 2.426 0.00 0.00 +0.088 C ATOM 60 N LIG 1 11.069 2.469 2.443 0.00 0.00 -0.134 NA ATOM 61 N LIG 1 11.261 1.232 1.911 0.00 0.00 -0.132 NA ATOM 62 C LIG 1 8.131 2.026 0.427 0.00 0.00 +0.097 A ATOM 63 S LIG 1 7.466 3.503 -0.051 0.00 0.00 -0.075 S BRANCH 55 64 ATOM 64 C LIG 1 10.365 0.001 -1.216 0.00 0.00 +0.155 C BRANCH 64 65 ATOM 65 C LIG 1 11.728 0.597 -1.443 0.00 0.00 +0.310 C ATOM 66 O LIG 1 11.899 1.726 -1.879 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 12.695 -0.296 -1.115 0.00 0.00 -0.459 OA BRANCH 67 68 ATOM 68 C LIG 1 14.097 0.075 -1.163 0.00 0.00 +0.105 C ATOM 69 C LIG 1 14.848 -1.176 -0.684 0.00 0.00 +0.055 C ATOM 70 C LIG 1 14.538 0.394 -2.595 0.00 0.00 +0.055 C ATOM 71 C LIG 1 14.401 1.228 -0.200 0.00 0.00 +0.055 C ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 55 64 ENDBRANCH 42 53 ENDBRANCH 41 45 ENDBRANCH 37 41 ENDBRANCH 1 39 TORSDOF 14