REMARK Name = BDB033918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.355 0.863 0.482 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.002 0.148 0.229 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.040 0.459 1.072 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.115 1.443 1.340 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.086 -0.741 -0.626 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.326 -0.228 0.965 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.465 0.811 0.906 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.631 0.340 0.345 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -4.709 -0.638 0.093 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.358 1.945 1.367 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.838 1.150 0.286 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -6.764 0.674 -0.810 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -8.141 0.568 -0.580 0.00 0.00 +0.125 A ATOM 14 C LIG 1 -8.995 0.103 -1.581 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -8.490 -0.225 -2.838 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -7.128 -0.084 -3.096 0.00 0.00 +0.001 A ATOM 17 O LIG 1 -8.736 0.878 0.614 0.00 0.00 -0.492 OA ATOM 18 C LIG 1 -7.939 1.700 1.471 0.00 0.00 +0.231 C ATOM 19 C LIG 1 -6.271 0.368 -2.091 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -6.546 1.130 1.640 0.00 0.00 +0.068 C ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -2.535 -1.160 2.174 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -2.926 -2.593 1.792 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -1.845 -3.401 1.064 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -0.584 -3.622 1.901 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 0.365 -4.482 1.199 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 0.628 -4.031 0.321 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -0.095 -5.353 0.936 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 3.550 0.712 -0.686 0.00 0.00 +0.234 C ATOM 29 N LIG 1 2.179 0.634 -0.711 0.00 0.00 -0.302 N ATOM 30 H LIG 1 1.685 0.298 -1.532 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 4.167 1.017 0.333 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 4.239 0.377 -2.027 0.00 0.00 +0.165 C BRANCH 32 34 ATOM 33 C LIG 1 6.034 2.054 -2.118 0.00 0.00 +0.213 C ATOM 34 N LIG 1 5.652 0.740 -1.941 0.00 0.00 -0.304 N ATOM 35 H LIG 1 6.197 0.187 -1.282 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 5.279 2.916 -2.555 0.00 0.00 -0.276 OA BRANCH 33 38 ATOM 37 C LIG 1 7.871 3.764 -1.881 0.00 0.00 +0.013 C ATOM 38 C LIG 1 7.480 2.303 -1.738 0.00 0.00 +0.092 C ENDBRANCH 33 38 ENDBRANCH 32 34 BRANCH 32 39 ATOM 39 C LIG 1 4.047 -1.095 -2.410 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 C LIG 1 4.454 -2.031 -1.310 0.00 0.00 +0.082 A ATOM 41 S LIG 1 3.284 -3.029 -0.551 0.00 0.00 -0.072 S ATOM 42 C LIG 1 4.489 -3.631 0.519 0.00 0.00 +0.041 A ATOM 43 C LIG 1 5.714 -3.040 0.201 0.00 0.00 +0.079 A ATOM 44 C LIG 1 6.854 -3.396 0.951 0.00 0.00 +0.030 A ATOM 45 C LIG 1 6.738 -4.323 1.993 0.00 0.00 +0.022 A ATOM 46 C LIG 1 5.503 -4.891 2.291 0.00 0.00 +0.042 A ATOM 47 CL LIG 1 5.386 -6.027 3.580 0.00 0.00 -0.084 Cl ATOM 48 C LIG 1 4.357 -4.560 1.565 0.00 0.00 +0.037 A ATOM 49 N LIG 1 5.682 -2.134 -0.848 0.00 0.00 -0.244 NA ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 1.294 2.341 0.871 0.00 0.00 +0.087 C BRANCH 50 51 ATOM 51 C LIG 1 0.589 3.185 -0.154 0.00 0.00 +0.044 A ATOM 52 N LIG 1 -0.762 3.210 -0.072 0.00 0.00 -0.260 NA ATOM 53 C LIG 1 -1.426 3.959 -0.980 0.00 0.00 +0.111 A ATOM 54 C LIG 1 -0.802 4.678 -1.985 0.00 0.00 +0.020 A ATOM 55 C LIG 1 0.585 4.630 -2.063 0.00 0.00 +0.003 A ATOM 56 C LIG 1 1.296 3.874 -1.135 0.00 0.00 +0.023 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 17