REMARK Name = BDB056986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.627 0.822 1.092 0.00 0.00 -0.380 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.962 0.906 1.601 0.00 0.00 +0.162 C BRANCH 2 3 ATOM 3 C LIG 1 2.928 1.066 0.429 0.00 0.00 +0.056 C BRANCH 3 4 ATOM 4 C LIG 1 4.381 1.062 0.884 0.00 0.00 +0.162 C BRANCH 4 5 ATOM 5 O LIG 1 4.596 2.120 1.824 0.00 0.00 -0.371 OA BRANCH 5 6 ATOM 6 C LIG 1 5.486 3.126 1.346 0.00 0.00 +0.255 C BRANCH 6 9 ATOM 7 N LIG 1 7.220 1.826 2.458 0.00 0.00 -0.302 N ATOM 8 H LIG 1 6.396 1.292 2.728 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 6.965 2.740 1.454 0.00 0.00 +0.239 C ATOM 10 O LIG 1 7.836 3.229 0.741 0.00 0.00 -0.273 OA BRANCH 7 11 ATOM 11 C LIG 1 8.494 1.121 2.512 0.00 0.00 +0.156 C ATOM 12 C LIG 1 8.780 0.715 3.953 0.00 0.00 +0.038 C BRANCH 11 15 ATOM 13 C LIG 1 10.936 -0.191 1.295 0.00 0.00 +0.164 C ATOM 14 N LIG 1 9.577 -0.727 1.203 0.00 0.00 -0.286 N ATOM 15 C LIG 1 8.401 -0.148 1.629 0.00 0.00 +0.236 C ATOM 16 O LIG 1 7.307 -0.674 1.395 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 9.569 -1.980 0.460 0.00 0.00 +0.140 C ATOM 18 C LIG 1 11.040 -2.284 0.152 0.00 0.00 +0.134 C ATOM 19 C LIG 1 11.795 -1.448 1.187 0.00 0.00 +0.065 C BRANCH 13 22 ATOM 20 N LIG 1 12.462 1.441 0.275 0.00 0.00 -0.310 N ATOM 21 H LIG 1 13.019 1.327 1.111 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 11.271 0.762 0.125 0.00 0.00 +0.234 C ATOM 23 O LIG 1 10.573 0.855 -0.881 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 12.991 2.295 -0.765 0.00 0.00 +0.139 C BRANCH 24 28 ATOM 25 C LIG 1 16.925 1.050 -2.083 0.00 0.00 -0.010 A ATOM 26 C LIG 1 15.903 0.107 -1.917 0.00 0.00 +0.009 A ATOM 27 C LIG 1 14.636 0.507 -1.489 0.00 0.00 +0.006 A ATOM 28 C LIG 1 14.371 1.853 -1.192 0.00 0.00 -0.030 A ATOM 29 C LIG 1 15.397 2.795 -1.363 0.00 0.00 +0.006 A ATOM 30 C LIG 1 16.664 2.395 -1.802 0.00 0.00 +0.009 A BRANCH 25 33 ATOM 31 C LIG 1 19.221 -0.512 -0.451 0.00 0.00 +0.067 C ATOM 32 C LIG 1 19.247 -0.054 -1.866 0.00 0.00 +0.053 A ATOM 33 C LIG 1 18.243 0.626 -2.538 0.00 0.00 +0.042 A ATOM 34 S LIG 1 18.738 0.941 -4.152 0.00 0.00 -0.075 S ATOM 35 C LIG 1 20.220 0.147 -3.839 0.00 0.00 +0.156 A ATOM 36 N LIG 1 20.381 -0.320 -2.621 0.00 0.00 -0.252 NA ENDBRANCH 25 33 ENDBRANCH 24 28 ENDBRANCH 20 24 ENDBRANCH 13 22 BRANCH 18 37 ATOM 37 O LIG 1 11.373 -3.653 0.317 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 11.069 -4.123 -0.481 0.00 0.00 +0.210 HD ENDBRANCH 18 37 ENDBRANCH 11 15 ENDBRANCH 7 11 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 39 ATOM 39 C LIG 1 -0.340 0.655 2.130 0.00 0.00 +0.160 C BRANCH 39 40 ATOM 40 C LIG 1 -0.555 -0.821 2.457 0.00 0.00 +0.030 C BRANCH 40 41 ATOM 41 C LIG 1 -1.494 -1.544 1.490 0.00 0.00 +0.030 C BRANCH 41 42 ATOM 42 C LIG 1 -1.091 -1.466 0.021 0.00 0.00 +0.160 C BRANCH 42 43 ATOM 43 O LIG 1 -1.947 -2.352 -0.709 0.00 0.00 -0.380 OA BRANCH 43 44 ATOM 44 C LIG 1 -2.063 -2.002 -2.085 0.00 0.00 +0.163 C BRANCH 44 45 ATOM 45 C LIG 1 -3.197 -1.002 -2.290 0.00 0.00 +0.069 C BRANCH 45 46 ATOM 46 C LIG 1 -4.539 -1.550 -1.805 0.00 0.00 +0.231 C BRANCH 46 47 ATOM 47 O LIG 1 -5.540 -0.562 -2.063 0.00 0.00 -0.492 OA BRANCH 47 48 ATOM 48 C LIG 1 -6.822 -0.874 -1.705 0.00 0.00 +0.121 A ATOM 49 C LIG 1 -7.259 -2.084 -1.171 0.00 0.00 +0.047 A ATOM 50 C LIG 1 -8.615 -2.277 -0.861 0.00 0.00 +0.027 A ATOM 51 C LIG 1 -9.562 -1.270 -1.065 0.00 0.00 +0.034 A ATOM 52 C LIG 1 -9.106 -0.058 -1.604 0.00 0.00 +0.027 A ATOM 53 C LIG 1 -7.756 0.139 -1.919 0.00 0.00 +0.047 A BRANCH 51 54 ATOM 54 N LIG 1 -10.928 -1.417 -0.807 0.00 0.00 -0.284 N ATOM 55 H LIG 1 -11.496 -0.586 -0.887 0.00 0.00 +0.155 HD BRANCH 54 56 ATOM 56 C LIG 1 -11.720 -2.463 -0.342 0.00 0.00 +0.221 A ATOM 57 N LIG 1 -13.022 -2.159 -0.185 0.00 0.00 -0.198 NA ATOM 58 C LIG 1 -13.867 -3.106 0.272 0.00 0.00 +0.138 A ATOM 59 C LIG 1 -13.412 -4.385 0.560 0.00 0.00 +0.076 A ATOM 60 BR LIG 1 -14.523 -5.770 1.202 0.00 0.00 -0.045 Br ATOM 61 C LIG 1 -12.071 -4.612 0.365 0.00 0.00 +0.133 A ATOM 62 N LIG 1 -11.214 -3.675 -0.080 0.00 0.00 -0.221 NA BRANCH 58 63 ATOM 63 N LIG 1 -15.239 -2.805 0.410 0.00 0.00 -0.328 N ATOM 64 H LIG 1 -15.556 -3.141 1.317 0.00 0.00 +0.147 HD BRANCH 63 65 ATOM 65 C LIG 1 -15.642 -1.423 0.157 0.00 0.00 +0.104 C BRANCH 65 66 ATOM 66 C LIG 1 -15.880 -1.203 -1.337 0.00 0.00 +0.038 C BRANCH 66 67 ATOM 67 C LIG 1 -16.401 0.201 -1.653 0.00 0.00 +0.109 C BRANCH 67 68 ATOM 68 N LIG 1 -15.450 1.275 -1.346 0.00 0.00 -0.304 N ATOM 69 C LIG 1 -15.594 2.197 -0.298 0.00 0.00 +0.218 C ATOM 70 O LIG 1 -14.688 2.999 -0.037 0.00 0.00 -0.275 OA ATOM 71 C LIG 1 -14.220 1.306 -2.127 0.00 0.00 +0.132 C BRANCH 69 72 ATOM 72 C LIG 1 -16.923 2.162 0.517 0.00 0.00 +0.075 C ATOM 73 C LIG 1 -18.177 2.803 -0.141 0.00 0.00 +0.013 C ATOM 74 C LIG 1 -17.882 4.084 0.658 0.00 0.00 +0.001 C ATOM 75 C LIG 1 -17.105 3.209 1.654 0.00 0.00 +0.013 C ENDBRANCH 69 72 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 63 65 ENDBRANCH 58 63 ENDBRANCH 54 56 ENDBRANCH 51 54 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 31