REMARK Name = BDB062494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.588 1.406 1.071 0.00 0.00 +0.105 C ENDROOT BRANCH 1 20 ATOM 2 C LIG 1 -13.386 1.777 -1.232 0.00 0.00 +0.138 C ATOM 3 N LIG 1 -13.109 0.604 -2.047 0.00 0.00 -0.271 N ATOM 4 C LIG 1 -12.223 -0.426 -1.570 0.00 0.00 +0.081 A ATOM 5 C LIG 1 -12.274 -1.680 -2.214 0.00 0.00 -0.020 A ATOM 6 C LIG 1 -11.473 -2.751 -1.779 0.00 0.00 +0.029 A ATOM 7 C LIG 1 -10.587 -2.602 -0.714 0.00 0.00 +0.036 A ATOM 8 N LIG 1 -9.804 -3.689 -0.295 0.00 0.00 -0.298 N ATOM 9 H LIG 1 -9.932 -4.537 -0.835 0.00 0.00 +0.154 HD ATOM 10 C LIG 1 -8.577 -3.708 0.420 0.00 0.00 +0.147 A ATOM 11 N LIG 1 -7.833 -2.578 0.537 0.00 0.00 -0.198 NA ATOM 12 C LIG 1 -6.694 -2.607 1.252 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -6.274 -3.728 1.869 0.00 0.00 -0.221 NA ATOM 14 C LIG 1 -7.023 -4.839 1.748 0.00 0.00 +0.137 A ATOM 15 N LIG 1 -5.907 -1.462 1.373 0.00 0.00 -0.291 N ATOM 16 C LIG 1 -6.067 -0.396 0.345 0.00 0.00 +0.119 C ATOM 17 C LIG 1 -4.733 -0.197 -0.422 0.00 0.00 +0.132 C ATOM 18 N LIG 1 -3.604 0.123 0.463 0.00 0.00 -0.298 N ATOM 19 C LIG 1 -3.619 -0.517 1.788 0.00 0.00 +0.127 C ATOM 20 C LIG 1 -2.659 1.052 0.058 0.00 0.00 +0.216 C ATOM 21 O LIG 1 -2.690 1.572 -1.057 0.00 0.00 -0.276 OA ATOM 22 C LIG 1 -6.486 0.950 1.001 0.00 0.00 +0.184 C ATOM 23 O LIG 1 -7.832 0.968 1.490 0.00 0.00 -0.375 OA ATOM 24 C LIG 1 -8.787 1.263 0.472 0.00 0.00 +0.201 C ATOM 25 C LIG 1 -10.191 1.181 1.075 0.00 0.00 +0.257 C ATOM 26 O LIG 1 -11.197 0.975 0.078 0.00 0.00 -0.488 OA ATOM 27 C LIG 1 -4.541 -1.744 1.856 0.00 0.00 +0.127 C ATOM 28 C LIG 1 -8.187 -4.891 1.029 0.00 0.00 +0.099 A ATOM 29 CL LIG 1 -9.079 -6.356 0.919 0.00 0.00 -0.078 Cl ATOM 30 C LIG 1 -10.551 -1.365 -0.069 0.00 0.00 +0.070 A ATOM 31 C LIG 1 -13.249 -1.903 -3.335 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -13.360 -0.644 -4.159 0.00 0.00 +0.101 C ATOM 33 C LIG 1 -11.324 -0.270 -0.491 0.00 0.00 +0.144 A ATOM 34 C LIG 1 -13.741 0.524 -3.288 0.00 0.00 +0.220 C ATOM 35 O LIG 1 -14.512 1.382 -3.721 0.00 0.00 -0.275 OA ENDBRANCH 1 20 BRANCH 1 36 ATOM 36 C LIG 1 -0.572 2.405 0.527 0.00 0.00 +0.105 C BRANCH 36 37 ATOM 37 C LIG 1 0.451 2.731 1.593 0.00 0.00 +0.213 C ATOM 38 N LIG 1 1.590 3.385 1.222 0.00 0.00 -0.315 N ATOM 39 H LIG 1 2.253 3.425 1.990 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 0.273 2.470 2.782 0.00 0.00 -0.276 OA BRANCH 38 41 ATOM 41 C LIG 1 2.142 3.525 -0.110 0.00 0.00 +0.106 C BRANCH 41 42 ATOM 42 C LIG 1 2.885 2.277 -0.592 0.00 0.00 +0.047 C BRANCH 42 43 ATOM 43 C LIG 1 4.143 1.960 0.220 0.00 0.00 +0.161 C BRANCH 43 44 ATOM 44 O LIG 1 3.768 1.574 1.542 0.00 0.00 -0.377 OA BRANCH 44 45 ATOM 45 C LIG 1 4.873 1.438 2.445 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 C LIG 1 5.729 0.202 2.158 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 O LIG 1 6.634 0.484 1.085 0.00 0.00 -0.374 OA BRANCH 47 48 ATOM 48 C LIG 1 7.376 -0.675 0.709 0.00 0.00 +0.201 C BRANCH 48 49 ATOM 49 C LIG 1 8.342 -0.303 -0.411 0.00 0.00 +0.257 C BRANCH 49 50 ATOM 50 O LIG 1 9.074 -1.474 -0.801 0.00 0.00 -0.489 OA BRANCH 50 51 ATOM 51 C LIG 1 10.133 -1.131 -1.587 0.00 0.00 +0.133 A ATOM 52 C LIG 1 11.347 -0.725 -1.069 0.00 0.00 +0.091 A ATOM 53 C LIG 1 11.800 -0.503 0.306 0.00 0.00 +0.258 C ATOM 54 N LIG 1 13.106 -0.097 0.232 0.00 0.00 -0.222 N ATOM 55 C LIG 1 13.527 -0.012 -1.065 0.00 0.00 +0.255 C ATOM 56 O LIG 1 14.596 0.373 -1.496 0.00 0.00 -0.270 OA ATOM 57 O LIG 1 11.119 -0.654 1.303 0.00 0.00 -0.269 OA ATOM 58 C LIG 1 12.409 -0.427 -1.904 0.00 0.00 +0.053 A ATOM 59 C LIG 1 12.322 -0.519 -3.282 0.00 0.00 +0.014 A ATOM 60 C LIG 1 11.104 -0.947 -3.818 0.00 0.00 +0.004 A ATOM 61 C LIG 1 10.019 -1.260 -2.975 0.00 0.00 +0.046 A BRANCH 54 62 ATOM 62 C LIG 1 13.889 0.287 1.398 0.00 0.00 +0.171 C ATOM 63 C LIG 1 14.267 1.762 1.279 0.00 0.00 +0.240 C ATOM 64 O LIG 1 13.428 2.653 1.149 0.00 0.00 -0.273 OA ATOM 65 N LIG 1 15.606 2.060 1.255 0.00 0.00 -0.255 N ATOM 66 H LIG 1 15.826 3.039 1.133 0.00 0.00 +0.158 HD ATOM 67 C LIG 1 16.640 1.207 0.964 0.00 0.00 +0.219 C ATOM 68 O LIG 1 17.753 1.644 0.681 0.00 0.00 -0.275 OA ATOM 69 C LIG 1 16.336 -0.272 0.950 0.00 0.00 +0.098 C ATOM 70 C LIG 1 15.075 -0.618 1.720 0.00 0.00 +0.041 C ENDBRANCH 54 62 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 15