REMARK Name = BDB033247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.420 1.229 0.675 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.682 2.398 0.163 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.160 2.325 0.318 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.331 0.956 -0.148 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.871 0.846 -0.277 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.658 0.186 -1.534 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -0.346 0.754 -1.685 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.333 -0.191 0.635 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.558 0.301 1.413 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.570 0.045 -2.600 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -3.943 -0.035 -2.404 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.731 -0.103 -3.535 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -4.239 -0.156 -4.786 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -2.905 -0.119 -4.873 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -2.048 -0.023 -3.847 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.545 0.043 -1.183 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.758 -1.121 -0.470 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.321 -0.971 0.810 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.559 -2.076 1.632 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -5.269 -3.343 1.148 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -5.515 -4.413 1.917 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -4.731 -3.520 -0.123 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.469 -2.410 -0.934 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -5.588 0.376 1.344 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.904 0.833 1.413 0.00 0.00 -0.287 N ATOM 26 C LIG 1 -7.129 2.187 1.960 0.00 0.00 +0.099 C ATOM 27 C LIG 1 -7.097 2.174 3.492 0.00 0.00 +0.030 C ATOM 28 C LIG 1 -8.428 2.813 1.422 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -9.605 2.012 1.569 0.00 0.00 -0.376 OA ATOM 30 C LIG 1 -9.370 0.605 1.662 0.00 0.00 +0.182 C ATOM 31 C LIG 1 -8.102 0.105 0.939 0.00 0.00 +0.099 C ATOM 32 C LIG 1 -8.264 0.200 -0.581 0.00 0.00 +0.030 C ATOM 33 O LIG 1 -4.619 1.033 1.715 0.00 0.00 -0.270 OA ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 3.221 0.592 -0.384 0.00 0.00 +0.116 C BRANCH 34 38 ATOM 35 C LIG 1 7.184 -0.842 -0.154 0.00 0.00 +0.102 C ATOM 36 C LIG 1 6.233 -0.396 -1.280 0.00 0.00 +0.180 C ATOM 37 O LIG 1 4.941 -0.975 -1.081 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 4.255 -0.464 0.079 0.00 0.00 +0.132 C ATOM 39 C LIG 1 5.218 0.076 1.152 0.00 0.00 +0.034 C ATOM 40 C LIG 1 6.488 -0.766 1.215 0.00 0.00 +0.025 C BRANCH 35 41 ATOM 41 N LIG 1 7.588 -2.244 -0.435 0.00 0.00 -0.183 NA ATOM 42 H LIG 1 6.829 -2.919 -0.333 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 9.022 -2.810 0.236 0.00 0.00 +0.076 S ATOM 44 O LIG 1 9.078 -2.409 1.624 0.00 0.00 -0.152 OA ATOM 45 O LIG 1 9.149 -4.195 -0.164 0.00 0.00 -0.152 OA BRANCH 43 50 ATOM 46 C LIG 1 12.527 0.945 -0.718 0.00 0.00 +0.073 C ATOM 47 C LIG 1 11.784 -0.332 -0.904 0.00 0.00 +0.077 A ATOM 48 S LIG 1 12.132 -1.348 -2.249 0.00 0.00 -0.079 S ATOM 49 C LIG 1 10.934 -2.453 -1.717 0.00 0.00 +0.095 A ATOM 50 C LIG 1 10.345 -1.984 -0.559 0.00 0.00 +0.201 A ATOM 51 N LIG 1 10.823 -0.750 -0.109 0.00 0.00 -0.225 NA ENDBRANCH 43 50 ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 9