REMARK Name = BDB033981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.342 -1.181 -1.948 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.074 -2.674 -1.639 0.00 0.00 +0.023 C ATOM 3 C LIG 1 0.129 -3.353 -2.640 0.00 0.00 +0.034 C ATOM 4 C LIG 1 -0.061 -4.834 -2.307 0.00 0.00 +0.160 C ATOM 5 O LIG 1 -0.003 -5.141 -0.915 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 -0.367 -4.057 -0.070 0.00 0.00 +0.160 C ATOM 7 C LIG 1 0.673 -2.949 -0.178 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.267 -0.124 -1.549 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.057 -0.501 -1.576 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.246 -1.464 -1.340 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.587 1.037 -1.288 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.076 0.414 -1.054 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -2.205 0.130 0.455 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -2.631 1.190 1.204 0.00 0.00 -0.300 N ATOM 15 H LIG 1 -2.941 2.054 0.775 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -1.980 -0.982 0.933 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -2.987 1.059 2.611 0.00 0.00 +0.170 C BRANCH 17 18 ATOM 18 C LIG 1 -4.388 0.460 2.751 0.00 0.00 +0.067 A ATOM 19 N LIG 1 -5.398 1.004 2.015 0.00 0.00 -0.258 NA ATOM 20 C LIG 1 -6.631 0.472 2.155 0.00 0.00 +0.111 A ATOM 21 C LIG 1 -6.921 -0.589 2.995 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -5.885 -1.142 3.736 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -4.601 -0.616 3.615 0.00 0.00 +0.025 A ENDBRANCH 17 18 BRANCH 17 24 ATOM 24 C LIG 1 -2.860 2.409 3.321 0.00 0.00 +0.067 A ATOM 25 N LIG 1 -2.710 3.528 2.551 0.00 0.00 -0.258 NA ATOM 26 C LIG 1 -2.573 4.713 3.186 0.00 0.00 +0.111 A ATOM 27 C LIG 1 -2.563 4.850 4.562 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -2.710 3.707 5.339 0.00 0.00 +0.003 A ATOM 29 C LIG 1 -2.861 2.470 4.716 0.00 0.00 +0.025 A ENDBRANCH 17 24 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 30 ATOM 30 C LIG 1 -3.438 0.178 -1.716 0.00 0.00 +0.032 C BRANCH 30 31 ATOM 31 C LIG 1 -3.436 0.545 -3.203 0.00 0.00 +0.003 C BRANCH 31 32 ATOM 32 C LIG 1 -4.825 0.348 -3.820 0.00 0.00 +0.015 C BRANCH 32 33 ATOM 33 C LIG 1 -4.864 0.641 -5.320 0.00 0.00 +0.077 C BRANCH 33 34 ATOM 34 N LIG 1 -4.552 2.035 -5.611 0.00 0.00 -0.330 NA ATOM 35 H LIG 1 -5.227 2.643 -5.148 0.00 0.00 +0.118 HD ATOM 36 H LIG 1 -4.652 2.206 -6.611 0.00 0.00 +0.118 HD ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 12 30 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 38 ATOM 37 C LIG 1 3.832 -1.106 -1.774 0.00 0.00 +0.234 C ATOM 38 N LIG 1 2.593 -0.765 -1.292 0.00 0.00 -0.302 N ATOM 39 H LIG 1 2.521 0.029 -0.645 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 3.979 -1.770 -2.804 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 5.044 -0.676 -0.914 0.00 0.00 +0.165 C BRANCH 41 43 ATOM 42 C LIG 1 7.386 -1.492 -0.804 0.00 0.00 +0.213 C ATOM 43 N LIG 1 6.221 -1.318 -1.513 0.00 0.00 -0.304 N ATOM 44 H LIG 1 6.059 -1.850 -2.366 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 7.553 -1.026 0.318 0.00 0.00 -0.276 OA BRANCH 42 47 ATOM 46 C LIG 1 9.725 -2.425 -0.774 0.00 0.00 +0.013 C ATOM 47 C LIG 1 8.425 -2.303 -1.550 0.00 0.00 +0.092 C ENDBRANCH 42 47 ENDBRANCH 41 43 BRANCH 41 48 ATOM 48 C LIG 1 5.213 0.844 -0.841 0.00 0.00 +0.094 C BRANCH 48 49 ATOM 49 C LIG 1 4.464 1.411 0.326 0.00 0.00 +0.082 A ATOM 50 S LIG 1 5.283 2.069 1.680 0.00 0.00 -0.072 S ATOM 51 C LIG 1 3.770 2.448 2.414 0.00 0.00 +0.041 A ATOM 52 C LIG 1 2.741 2.040 1.562 0.00 0.00 +0.079 A ATOM 53 C LIG 1 1.405 2.273 1.945 0.00 0.00 +0.030 A ATOM 54 C LIG 1 1.135 2.894 3.168 0.00 0.00 +0.022 A ATOM 55 C LIG 1 2.177 3.278 4.005 0.00 0.00 +0.042 A ATOM 56 CL LIG 1 1.815 4.034 5.510 0.00 0.00 -0.084 Cl ATOM 57 C LIG 1 3.512 3.067 3.649 0.00 0.00 +0.037 A ATOM 58 N LIG 1 3.151 1.427 0.393 0.00 0.00 -0.244 NA ENDBRANCH 48 49 ENDBRANCH 41 48 ENDBRANCH 37 41 ENDBRANCH 1 38 TORSDOF 18