REMARK Name = BDB060644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.491 1.709 0.772 0.00 0.00 +0.282 C ATOM 2 N LIG 1 2.187 1.316 0.454 0.00 0.00 -0.292 N ATOM 3 C LIG 1 1.088 1.920 1.213 0.00 0.00 +0.127 C ATOM 4 C LIG 1 -0.274 1.819 0.503 0.00 0.00 +0.127 C ATOM 5 N LIG 1 -0.561 0.450 0.062 0.00 0.00 -0.297 N ATOM 6 C LIG 1 0.517 -0.534 0.098 0.00 0.00 +0.127 C ATOM 7 C LIG 1 1.851 0.114 -0.322 0.00 0.00 +0.127 C ATOM 8 O LIG 1 3.693 2.461 1.727 0.00 0.00 -0.267 OA ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 8.057 0.361 -0.157 0.00 0.00 +0.079 A ATOM 10 C LIG 1 6.704 0.640 -0.366 0.00 0.00 +0.148 A ATOM 11 C LIG 1 6.067 0.502 -1.595 0.00 0.00 +0.022 A ATOM 12 C LIG 1 4.717 0.892 -1.384 0.00 0.00 +0.063 A ATOM 13 C LIG 1 4.589 1.223 -0.047 0.00 0.00 +0.191 A ATOM 14 C LIG 1 6.814 0.059 -2.701 0.00 0.00 +0.012 A ATOM 15 C LIG 1 8.172 -0.236 -2.525 0.00 0.00 +0.002 A ATOM 16 O LIG 1 5.809 1.085 0.563 0.00 0.00 -0.449 OA ATOM 17 C LIG 1 8.780 -0.088 -1.276 0.00 0.00 +0.017 A BRANCH 9 21 ATOM 18 N LIG 1 8.023 1.010 2.195 0.00 0.00 -0.325 N ATOM 19 H LIG 1 8.494 1.147 3.078 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 7.058 1.313 2.106 0.00 0.00 +0.145 HD ATOM 21 C LIG 1 8.740 0.513 1.147 0.00 0.00 +0.245 C ATOM 22 O LIG 1 9.919 0.207 1.283 0.00 0.00 -0.270 OA ENDBRANCH 9 21 ENDBRANCH 1 13 BRANCH 5 23 ATOM 23 C LIG 1 -1.869 0.010 0.099 0.00 0.00 +0.223 A ATOM 24 N LIG 1 -2.844 0.910 0.177 0.00 0.00 -0.181 NA ATOM 25 C LIG 1 -4.100 0.475 0.193 0.00 0.00 +0.223 A ATOM 26 N LIG 1 -4.408 -0.814 0.140 0.00 0.00 -0.194 NA ATOM 27 C LIG 1 -3.383 -1.656 0.060 0.00 0.00 +0.170 A ATOM 28 N LIG 1 -2.103 -1.293 0.030 0.00 0.00 -0.194 NA BRANCH 25 29 ATOM 29 N LIG 1 -5.119 1.399 0.302 0.00 0.00 -0.295 N ATOM 30 C LIG 1 -6.488 1.018 -0.063 0.00 0.00 +0.136 C ATOM 31 C LIG 1 -7.062 2.022 -1.077 0.00 0.00 +0.179 C ATOM 32 O LIG 1 -7.077 3.379 -0.610 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 -6.035 3.674 0.333 0.00 0.00 +0.179 C ATOM 34 C LIG 1 -4.775 2.815 0.147 0.00 0.00 +0.136 C ENDBRANCH 25 29 BRANCH 27 35 ATOM 35 C LIG 1 -3.683 -3.083 -0.006 0.00 0.00 +0.056 A ATOM 36 C LIG 1 -2.717 -4.062 -0.139 0.00 0.00 +0.127 A ATOM 37 N LIG 1 -2.966 -5.392 -0.206 0.00 0.00 -0.222 NA ATOM 38 C LIG 1 -4.245 -5.762 -0.118 0.00 0.00 +0.213 A ATOM 39 N LIG 1 -5.271 -4.917 -0.008 0.00 0.00 -0.222 NA ATOM 40 C LIG 1 -4.964 -3.599 0.053 0.00 0.00 +0.127 A BRANCH 38 41 ATOM 41 N LIG 1 -4.529 -7.107 -0.194 0.00 0.00 -0.327 N ATOM 42 H LIG 1 -5.472 -7.241 -0.531 0.00 0.00 +0.145 HD ATOM 43 H LIG 1 -3.786 -7.589 -0.679 0.00 0.00 +0.145 HD ENDBRANCH 38 41 ENDBRANCH 27 35 ENDBRANCH 5 23 TORSDOF 6