REMARK Name = BDB057110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.036 -2.845 1.157 0.00 0.00 +0.187 C ATOM 2 C LIG 1 0.750 -3.741 0.168 0.00 0.00 +0.236 C ATOM 3 O LIG 1 0.330 -4.850 -0.176 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 1.989 -3.401 -0.289 0.00 0.00 -0.305 N ATOM 5 H LIG 1 2.385 -4.130 -0.872 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 2.736 -2.151 -0.222 0.00 0.00 +0.200 C ATOM 7 C LIG 1 3.357 -1.883 1.154 0.00 0.00 +0.231 C ATOM 8 O LIG 1 2.836 -2.276 2.199 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 4.451 -1.079 1.284 0.00 0.00 -0.303 N ATOM 10 H LIG 1 4.746 -1.064 2.256 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 5.514 -0.785 0.321 0.00 0.00 +0.159 C ATOM 12 C LIG 1 5.038 0.090 -0.858 0.00 0.00 +0.234 C ATOM 13 O LIG 1 4.894 -0.384 -1.989 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 4.752 1.411 -0.705 0.00 0.00 -0.302 N ATOM 15 H LIG 1 4.472 1.823 -1.590 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 4.516 2.253 0.485 0.00 0.00 +0.169 C ATOM 17 C LIG 1 3.247 1.838 1.244 0.00 0.00 +0.112 C ATOM 18 S LIG 1 2.314 3.179 2.092 0.00 0.00 -0.091 S ATOM 19 S LIG 1 2.049 4.627 0.658 0.00 0.00 -0.091 S ATOM 20 C LIG 1 0.790 3.931 -0.482 0.00 0.00 +0.109 C ATOM 21 C LIG 1 -0.662 3.982 0.032 0.00 0.00 +0.148 C ATOM 22 C LIG 1 -1.595 3.554 -1.124 0.00 0.00 +0.231 C ATOM 23 O LIG 1 -1.152 3.156 -2.205 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 -2.947 3.616 -0.964 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -3.467 3.339 -1.798 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.746 4.067 0.177 0.00 0.00 +0.169 C ATOM 27 C LIG 1 -5.100 3.320 0.242 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -6.170 3.916 0.396 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 -5.142 1.954 0.251 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -6.087 1.611 0.141 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -4.041 0.976 0.193 0.00 0.00 +0.159 C ATOM 32 C LIG 1 -3.649 0.710 -1.283 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -4.215 1.308 -2.208 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 -2.630 -0.111 -1.645 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -2.367 0.076 -2.606 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -1.907 -1.197 -0.957 0.00 0.00 +0.159 C ATOM 37 C LIG 1 -0.796 -0.634 -0.031 0.00 0.00 +0.234 C ATOM 38 O LIG 1 -0.534 0.576 0.003 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 -0.042 -1.411 0.790 0.00 0.00 -0.300 N ATOM 40 H LIG 1 0.529 -0.846 1.405 0.00 0.00 +0.150 HD ENDROOT BRANCH 16 41 ATOM 41 C LIG 1 5.768 2.425 1.371 0.00 0.00 +0.232 C ATOM 42 O LIG 1 6.886 2.024 1.061 0.00 0.00 -0.274 OA ATOM 43 N LIG 1 5.605 3.115 2.537 0.00 0.00 -0.328 N ATOM 44 H LIG 1 6.454 3.346 3.040 0.00 0.00 +0.145 HD ATOM 45 H LIG 1 4.806 3.722 2.688 0.00 0.00 +0.145 HD ENDBRANCH 16 41 BRANCH 21 46 ATOM 46 N LIG 1 -0.887 3.106 1.203 0.00 0.00 -0.319 NA ATOM 47 H LIG 1 -0.747 2.134 0.882 0.00 0.00 +0.119 HD ATOM 48 H LIG 1 -0.129 3.264 1.871 0.00 0.00 +0.119 HD ENDBRANCH 21 46 BRANCH 1 50 ATOM 49 C LIG 1 -1.316 -4.671 2.424 0.00 0.00 +0.040 C ATOM 50 C LIG 1 -1.418 -3.431 1.535 0.00 0.00 +0.141 C BRANCH 50 51 ATOM 51 O LIG 1 -2.155 -2.452 2.279 0.00 0.00 -0.390 OA ATOM 52 H LIG 1 -3.072 -2.797 2.374 0.00 0.00 +0.210 HD ENDBRANCH 50 51 ENDBRANCH 1 50 BRANCH 31 53 ATOM 53 C LIG 1 -4.438 -0.250 1.011 0.00 0.00 +0.043 C BRANCH 53 54 ATOM 54 C LIG 1 -5.479 -1.160 0.357 0.00 0.00 +0.123 C BRANCH 54 55 ATOM 55 C LIG 1 -5.593 -2.471 1.093 0.00 0.00 +0.305 C ATOM 56 O LIG 1 -4.826 -2.915 1.934 0.00 0.00 -0.251 OA BRANCH 55 57 ATOM 57 O LIG 1 -6.676 -3.174 0.707 0.00 0.00 -0.481 OA ATOM 58 H LIG 1 -6.617 -4.011 1.214 0.00 0.00 +0.295 HD ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 31 53 BRANCH 26 59 ATOM 59 C LIG 1 -3.949 5.585 0.172 0.00 0.00 +0.152 C BRANCH 59 60 ATOM 60 C LIG 1 -4.769 6.062 -0.994 0.00 0.00 +0.307 C ATOM 61 O LIG 1 -4.916 5.518 -2.074 0.00 0.00 -0.251 OA BRANCH 60 62 ATOM 62 O LIG 1 -5.321 7.270 -0.760 0.00 0.00 -0.481 OA ATOM 63 H LIG 1 -5.841 7.447 -1.572 0.00 0.00 +0.295 HD ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 26 59 BRANCH 36 64 ATOM 64 C LIG 1 -1.317 -2.142 -2.022 0.00 0.00 +0.043 C BRANCH 64 65 ATOM 65 C LIG 1 -2.301 -2.652 -3.084 0.00 0.00 +0.123 C BRANCH 65 66 ATOM 66 C LIG 1 -3.392 -3.524 -2.523 0.00 0.00 +0.305 C ATOM 67 O LIG 1 -3.725 -3.633 -1.356 0.00 0.00 -0.251 OA BRANCH 66 68 ATOM 68 O LIG 1 -4.037 -4.204 -3.489 0.00 0.00 -0.481 OA ATOM 69 H LIG 1 -4.725 -4.719 -3.020 0.00 0.00 +0.295 HD ENDBRANCH 66 68 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 36 64 BRANCH 11 70 ATOM 70 C LIG 1 6.238 -2.066 -0.130 0.00 0.00 +0.043 C BRANCH 70 71 ATOM 71 C LIG 1 7.589 -1.765 -0.786 0.00 0.00 +0.123 C BRANCH 71 72 ATOM 72 C LIG 1 8.304 -3.032 -1.166 0.00 0.00 +0.305 C ATOM 73 O LIG 1 7.870 -4.170 -1.111 0.00 0.00 -0.251 OA BRANCH 72 74 ATOM 74 O LIG 1 9.550 -2.791 -1.616 0.00 0.00 -0.481 OA ATOM 75 H LIG 1 9.908 -3.676 -1.835 0.00 0.00 +0.295 HD ENDBRANCH 72 74 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 11 70 TORSDOF 19