REMARK Name = BDB011523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.546 0.735 0.092 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -0.205 0.576 -0.606 0.00 0.00 +0.244 C ATOM 3 O LIG 1 0.285 1.524 -1.233 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.408 -0.676 -0.552 0.00 0.00 -0.262 N ATOM 5 C LIG 1 -0.162 -1.872 0.032 0.00 0.00 +0.079 A ATOM 6 C LIG 1 -1.540 -2.154 0.160 0.00 0.00 +0.154 A ATOM 7 C LIG 1 -1.939 -3.373 0.764 0.00 0.00 +0.080 A ATOM 8 C LIG 1 -1.028 -4.309 1.253 0.00 0.00 +0.017 A ATOM 9 C LIG 1 0.321 -4.046 1.126 0.00 0.00 +0.003 A ATOM 10 O LIG 1 -2.613 -1.432 -0.273 0.00 0.00 -0.487 OA ATOM 11 C LIG 1 0.737 -2.854 0.524 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -2.482 -0.109 -0.750 0.00 0.00 +0.261 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -1.429 3.004 1.050 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -1.929 2.149 0.083 0.00 0.00 -0.300 N ATOM 15 H LIG 1 -2.103 2.574 -0.821 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -0.885 2.605 2.078 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -1.647 4.503 0.725 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -0.679 5.356 1.550 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -3.489 6.098 0.465 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -3.068 4.815 1.006 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -3.195 4.811 2.022 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 7 22 ATOM 22 C LIG 1 -3.371 -3.675 0.953 0.00 0.00 +0.250 C ATOM 23 N LIG 1 -4.053 -4.376 -0.044 0.00 0.00 -0.298 N ATOM 24 C LIG 1 -3.509 -4.615 -1.376 0.00 0.00 +0.132 C ATOM 25 O LIG 1 -3.909 -3.281 1.986 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.500 -4.559 0.123 0.00 0.00 +0.135 C BRANCH 26 27 ATOM 27 C LIG 1 -6.306 -3.277 -0.131 0.00 0.00 +0.174 C BRANCH 27 28 ATOM 28 O LIG 1 -6.300 -2.396 0.991 0.00 0.00 -0.393 OA ATOM 29 H LIG 1 -5.458 -2.545 1.484 0.00 0.00 +0.209 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 7 22 BRANCH 4 30 ATOM 30 C LIG 1 1.756 -0.731 -1.140 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 2.937 -0.121 -0.376 0.00 0.00 +0.020 A ATOM 32 C LIG 1 4.155 0.133 -1.108 0.00 0.00 -0.010 A ATOM 33 C LIG 1 5.260 0.718 -0.438 0.00 0.00 -0.017 A ATOM 34 C LIG 1 6.457 1.002 -1.123 0.00 0.00 +0.023 A ATOM 35 C LIG 1 6.594 0.706 -2.481 0.00 0.00 +0.059 A ATOM 36 C LIG 1 5.533 0.112 -3.158 0.00 0.00 +0.015 A ATOM 37 C LIG 1 5.170 1.022 0.923 0.00 0.00 +0.012 A ATOM 38 C LIG 1 4.004 0.744 1.639 0.00 0.00 +0.046 A ATOM 39 C LIG 1 4.339 -0.169 -2.484 0.00 0.00 +0.010 A ATOM 40 C LIG 1 2.892 0.184 1.006 0.00 0.00 +0.125 A BRANCH 35 41 ATOM 41 C LIG 1 7.831 1.007 -3.236 0.00 0.00 +0.337 C ATOM 42 O LIG 1 8.015 0.782 -4.419 0.00 0.00 -0.245 OA BRANCH 41 43 ATOM 43 O LIG 1 8.780 1.579 -2.478 0.00 0.00 -0.477 OA ATOM 44 H LIG 1 9.520 1.734 -3.106 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 35 41 BRANCH 40 45 ATOM 45 O LIG 1 1.762 -0.146 1.707 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 1.476 0.615 2.876 0.00 0.00 +0.277 C ENDBRANCH 40 45 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 12