REMARK Name = BDB061138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.022 0.397 -0.212 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.435 1.710 -0.544 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.469 2.645 -0.932 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.118 2.290 -0.984 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.287 0.989 -0.649 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -0.672 0.042 -0.263 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.816 2.020 -0.474 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.127 3.008 0.586 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.576 3.523 0.435 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.869 4.181 -0.858 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.933 5.634 -0.729 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.895 3.792 -1.902 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.426 2.323 -1.795 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.663 0.649 -0.707 0.00 0.00 -0.219 N ATOM 15 N LIG 1 2.605 1.556 -1.077 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 3.794 0.970 -1.042 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.616 -0.330 -0.644 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.273 -0.549 -0.425 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.707 -1.278 -0.486 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.942 -0.754 -0.806 0.00 0.00 -0.307 N ATOM 21 H LIG 1 5.975 0.243 -1.000 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.538 -2.428 -0.093 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 7.184 -1.480 -0.579 0.00 0.00 +0.076 C ATOM 24 C LIG 1 7.625 -1.401 0.891 0.00 0.00 +0.037 C ATOM 25 C LIG 1 8.636 -0.278 1.108 0.00 0.00 +0.086 C ATOM 26 N LIG 1 9.846 -0.405 0.283 0.00 0.00 -0.305 NA ATOM 27 C LIG 1 10.986 -0.900 1.052 0.00 0.00 +0.104 C ATOM 28 C LIG 1 9.658 -1.198 -0.939 0.00 0.00 +0.086 C ATOM 29 C LIG 1 8.272 -0.982 -1.537 0.00 0.00 +0.037 C ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 31 ATOM 30 C LIG 1 -2.971 -1.809 0.518 0.00 0.00 +0.250 C ATOM 31 N LIG 1 -3.058 -0.487 0.154 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.971 -0.040 0.100 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -1.948 -2.473 0.642 0.00 0.00 -0.270 OA BRANCH 30 38 ATOM 34 C LIG 1 -7.870 -2.961 -0.324 0.00 0.00 +0.048 C ATOM 35 C LIG 1 -6.605 -3.008 0.486 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -5.411 -2.400 0.053 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -5.377 -1.623 -1.498 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -4.263 -2.454 0.864 0.00 0.00 +0.057 A ATOM 39 C LIG 1 -4.291 -3.154 2.082 0.00 0.00 +0.040 A ATOM 40 C LIG 1 -5.446 -3.810 2.499 0.00 0.00 +0.061 A ATOM 41 C LIG 1 -6.600 -3.684 1.714 0.00 0.00 +0.148 A ATOM 42 F LIG 1 -7.733 -4.261 2.151 0.00 0.00 -0.203 F BRANCH 40 43 ATOM 43 N LIG 1 -5.502 -4.388 3.777 0.00 0.00 -0.356 N ATOM 44 H LIG 1 -6.277 -5.041 3.881 0.00 0.00 +0.142 HD ATOM 45 H LIG 1 -4.621 -4.770 4.107 0.00 0.00 +0.142 HD ENDBRANCH 40 43 ENDBRANCH 30 38 ENDBRANCH 1 31 TORSDOF 7