REMARK Name = BDB050035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.356 -0.281 -1.132 0.00 0.00 +0.024 C ATOM 2 C LIG 1 -1.973 -0.700 -2.567 0.00 0.00 +0.016 C ATOM 3 C LIG 1 -2.303 -1.530 -0.227 0.00 0.00 +0.016 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -3.806 0.268 -1.133 0.00 0.00 +0.181 C BRANCH 4 5 ATOM 5 O LIG 1 -4.715 -0.699 -1.644 0.00 0.00 -0.286 OA BRANCH 5 6 ATOM 6 P LIG 1 -6.263 -0.295 -1.710 0.00 0.00 +0.483 P ATOM 7 O LIG 1 -6.823 0.330 -0.463 0.00 0.00 -0.227 OA BRANCH 6 8 ATOM 8 O LIG 1 -6.307 0.649 -2.997 0.00 0.00 -0.302 OA ATOM 9 H LIG 1 -5.927 0.216 -3.786 0.00 0.00 +0.222 HD ENDBRANCH 6 8 BRANCH 6 10 ATOM 10 O LIG 1 -7.017 -1.603 -2.186 0.00 0.00 -0.186 OA BRANCH 10 11 ATOM 11 P LIG 1 -8.549 -1.874 -1.858 0.00 0.00 +0.483 P ATOM 12 O LIG 1 -9.154 -3.030 -2.580 0.00 0.00 -0.227 OA BRANCH 11 13 ATOM 13 O LIG 1 -8.569 -2.005 -0.261 0.00 0.00 -0.302 OA ATOM 14 H LIG 1 -8.111 -1.278 0.207 0.00 0.00 +0.222 HD ENDBRANCH 11 13 BRANCH 11 15 ATOM 15 O LIG 1 -9.287 -0.472 -2.100 0.00 0.00 -0.284 OA BRANCH 15 16 ATOM 16 C LIG 1 -10.689 -0.414 -1.877 0.00 0.00 +0.206 C BRANCH 16 17 ATOM 17 C LIG 1 -11.040 0.972 -1.330 0.00 0.00 +0.179 C ATOM 18 C LIG 1 -10.393 1.235 0.031 0.00 0.00 +0.194 C ATOM 19 C LIG 1 -11.499 0.896 1.018 0.00 0.00 +0.196 C ATOM 20 C LIG 1 -12.743 1.314 0.232 0.00 0.00 +0.253 C ATOM 21 O LIG 1 -12.465 1.093 -1.167 0.00 0.00 -0.346 OA BRANCH 20 22 ATOM 22 N LIG 1 -13.945 0.591 0.591 0.00 0.00 -0.286 N ATOM 23 C LIG 1 -14.151 -0.760 0.518 0.00 0.00 +0.167 A ATOM 24 C LIG 1 -15.439 -0.949 0.995 0.00 0.00 +0.147 A ATOM 25 C LIG 1 -15.906 -2.273 1.042 0.00 0.00 +0.147 A ATOM 26 N LIG 1 -15.096 -3.262 0.602 0.00 0.00 -0.219 NA ATOM 27 C LIG 1 -13.861 -2.931 0.166 0.00 0.00 +0.225 A ATOM 28 N LIG 1 -16.018 0.256 1.338 0.00 0.00 -0.231 NA ATOM 29 N LIG 1 -13.296 -1.707 0.093 0.00 0.00 -0.216 NA ATOM 30 C LIG 1 -15.089 1.156 1.091 0.00 0.00 +0.203 A BRANCH 25 31 ATOM 31 N LIG 1 -17.168 -2.616 1.508 0.00 0.00 -0.341 N ATOM 32 H LIG 1 -17.476 -3.514 1.162 0.00 0.00 +0.144 HD ATOM 33 H LIG 1 -17.827 -1.846 1.495 0.00 0.00 +0.144 HD ENDBRANCH 25 31 ENDBRANCH 20 22 BRANCH 19 34 ATOM 34 O LIG 1 -11.389 1.579 2.263 0.00 0.00 -0.385 OA ATOM 35 H LIG 1 -10.477 1.461 2.608 0.00 0.00 +0.210 HD ENDBRANCH 19 34 BRANCH 18 36 ATOM 36 O LIG 1 -10.032 2.613 0.132 0.00 0.00 -0.278 OA BRANCH 36 37 ATOM 37 P LIG 1 -8.767 2.922 1.065 0.00 0.00 +0.473 P ATOM 38 O LIG 1 -8.652 2.057 2.275 0.00 0.00 -0.228 OA BRANCH 37 39 ATOM 39 O LIG 1 -7.522 2.812 0.076 0.00 0.00 -0.303 OA ATOM 40 H LIG 1 -7.171 1.890 0.036 0.00 0.00 +0.222 HD ENDBRANCH 37 39 BRANCH 37 41 ATOM 41 O LIG 1 -8.838 4.491 1.315 0.00 0.00 -0.303 OA ATOM 42 H LIG 1 -8.781 4.982 0.478 0.00 0.00 +0.222 HD ENDBRANCH 37 41 ENDBRANCH 36 37 ENDBRANCH 18 36 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 43 ATOM 43 C LIG 1 -1.414 0.846 -0.622 0.00 0.00 +0.208 C BRANCH 43 46 ATOM 44 N LIG 1 0.519 -0.015 0.611 0.00 0.00 -0.313 N ATOM 45 H LIG 1 -0.189 -0.164 1.324 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 0.078 0.448 -0.611 0.00 0.00 +0.242 C ATOM 47 O LIG 1 0.788 0.534 -1.606 0.00 0.00 -0.273 OA BRANCH 44 48 ATOM 48 C LIG 1 1.815 -0.650 0.772 0.00 0.00 +0.113 C BRANCH 48 49 ATOM 49 C LIG 1 2.973 0.339 0.752 0.00 0.00 +0.114 C BRANCH 49 52 ATOM 50 N LIG 1 5.383 0.458 0.855 0.00 0.00 -0.314 N ATOM 51 H LIG 1 5.258 1.364 0.415 0.00 0.00 +0.149 HD ATOM 52 C LIG 1 4.291 -0.378 0.942 0.00 0.00 +0.215 C ATOM 53 O LIG 1 4.382 -1.580 1.172 0.00 0.00 -0.276 OA BRANCH 50 54 ATOM 54 C LIG 1 6.734 -0.076 0.852 0.00 0.00 +0.115 C BRANCH 54 55 ATOM 55 C LIG 1 7.137 -0.668 -0.503 0.00 0.00 +0.088 C BRANCH 55 56 ATOM 56 S LIG 1 7.065 0.560 -1.865 0.00 0.00 -0.150 S BRANCH 56 57 ATOM 57 C LIG 1 8.815 1.060 -1.947 0.00 0.00 +0.164 C BRANCH 57 60 ATOM 58 N LIG 1 10.377 1.038 -0.077 0.00 0.00 -0.315 N ATOM 59 H LIG 1 10.879 0.344 -0.618 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 9.295 1.682 -0.647 0.00 0.00 +0.223 C ATOM 61 O LIG 1 8.759 2.659 -0.129 0.00 0.00 -0.275 OA BRANCH 58 62 ATOM 62 C LIG 1 10.974 1.540 1.144 0.00 0.00 +0.104 C BRANCH 62 63 ATOM 63 C LIG 1 12.105 0.647 1.648 0.00 0.00 +0.019 C BRANCH 63 64 ATOM 64 C LIG 1 13.359 0.747 0.773 0.00 0.00 +0.004 C BRANCH 64 65 ATOM 65 C LIG 1 14.457 -0.202 1.266 0.00 0.00 +0.032 C BRANCH 65 66 ATOM 66 C LIG 1 15.709 -0.133 0.375 0.00 0.00 +0.159 C BRANCH 66 67 ATOM 67 C LIG 1 16.837 0.660 1.058 0.00 0.00 +0.231 C ATOM 68 O LIG 1 17.869 0.138 1.477 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 16.630 2.001 1.208 0.00 0.00 -0.328 N ATOM 70 H LIG 1 15.973 2.500 0.623 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 17.415 2.529 1.570 0.00 0.00 +0.145 HD ENDBRANCH 66 67 BRANCH 66 74 ATOM 72 C LIG 1 16.362 -3.580 -1.078 0.00 0.00 +0.109 C ATOM 73 C LIG 1 15.644 -2.278 -0.854 0.00 0.00 +0.211 C ATOM 74 N LIG 1 16.226 -1.466 0.085 0.00 0.00 -0.304 N ATOM 75 H LIG 1 17.109 -1.721 0.523 0.00 0.00 +0.149 HD ATOM 76 O LIG 1 14.633 -1.966 -1.476 0.00 0.00 -0.276 OA ENDBRANCH 66 74 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 58 62 ENDBRANCH 57 60 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 50 54 ENDBRANCH 49 52 ENDBRANCH 48 49 ENDBRANCH 44 48 ENDBRANCH 43 46 BRANCH 43 77 ATOM 77 O LIG 1 -1.822 1.255 0.691 0.00 0.00 -0.382 OA ATOM 78 H LIG 1 -1.266 2.022 0.926 0.00 0.00 +0.210 HD ENDBRANCH 43 77 ENDBRANCH 1 43 TORSDOF 35