REMARK Name = BDB038193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.793 -2.216 -1.052 0.00 0.00 -0.300 N ATOM 2 C LIG 1 3.665 -1.156 -0.571 0.00 0.00 +0.108 C ATOM 3 C LIG 1 2.893 -0.246 0.388 0.00 0.00 +0.024 C ATOM 4 C LIG 1 1.427 0.034 -0.027 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.219 -0.355 -1.500 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.594 -1.815 -1.788 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.377 -4.554 -1.956 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.649 -5.567 -2.566 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.369 -6.997 -3.198 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.291 -5.381 -2.633 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.663 -4.293 -2.150 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.420 -3.348 -1.569 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.755 -3.462 -1.466 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.792 -4.660 -1.905 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.061 -5.627 -1.755 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 9.181 0.804 -0.388 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.597 0.336 -0.158 0.00 0.00 +0.294 A ATOM 18 O LIG 1 11.460 1.191 0.062 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 10.861 -1.040 -0.191 0.00 0.00 -0.303 N ATOM 20 C LIG 1 9.857 -1.972 -0.626 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.561 -1.503 -0.884 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.544 -2.381 -1.305 0.00 0.00 +0.033 A ATOM 23 C LIG 1 7.766 -3.749 -1.451 0.00 0.00 +0.033 A ATOM 24 C LIG 1 9.071 -4.204 -1.243 0.00 0.00 +0.025 A ATOM 25 C LIG 1 10.099 -3.336 -0.837 0.00 0.00 +0.028 A ATOM 26 C LIG 1 8.240 -0.089 -0.726 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 12.231 -1.500 0.130 0.00 0.00 +0.085 C ATOM 28 C LIG 1 12.742 -0.991 1.487 0.00 0.00 +0.030 C ATOM 29 C LIG 1 13.218 -1.180 -0.996 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 8.975 2.161 -0.214 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 7.650 2.667 -0.327 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 8.989 6.166 0.345 0.00 0.00 +0.128 C ATOM 33 N LIG 1 8.836 4.788 -0.035 0.00 0.00 -0.316 N ATOM 34 H LIG 1 9.651 4.179 -0.025 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 7.606 4.165 -0.023 0.00 0.00 +0.250 C ATOM 36 O LIG 1 6.546 4.752 0.183 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 0.416 -0.666 0.924 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -0.768 0.147 1.256 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -1.569 0.569 0.102 0.00 0.00 +0.085 C ATOM 40 C LIG 1 -2.858 1.250 0.560 0.00 0.00 +0.025 C ATOM 41 C LIG 1 -3.744 0.248 1.323 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -4.724 0.927 2.317 0.00 0.00 +0.113 C ATOM 43 N LIG 1 -5.691 0.909 1.256 0.00 0.00 -0.329 N ATOM 44 C LIG 1 -5.037 -0.173 0.580 0.00 0.00 +0.113 C ATOM 45 C LIG 1 -2.948 -0.931 1.888 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -1.567 -0.457 2.337 0.00 0.00 +0.085 C BRANCH 43 47 ATOM 47 C LIG 1 -7.074 1.162 1.341 0.00 0.00 +0.033 A ATOM 48 C LIG 1 -7.947 0.740 0.326 0.00 0.00 +0.069 A ATOM 49 C LIG 1 -9.327 1.006 0.374 0.00 0.00 +0.134 A ATOM 50 C LIG 1 -9.852 1.703 1.479 0.00 0.00 +0.078 A ATOM 51 C LIG 1 -8.976 2.132 2.492 0.00 0.00 +0.018 A ATOM 52 C LIG 1 -7.607 1.873 2.418 0.00 0.00 +0.024 A BRANCH 50 53 ATOM 53 C LIG 1 -11.300 2.052 1.670 0.00 0.00 +0.248 C ATOM 54 N LIG 1 -12.193 1.664 0.700 0.00 0.00 -0.300 N ATOM 55 H LIG 1 -11.821 1.284 -0.169 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 -11.662 2.678 2.665 0.00 0.00 -0.270 OA BRANCH 54 57 ATOM 57 C LIG 1 -13.588 2.064 0.733 0.00 0.00 +0.160 C ATOM 58 C LIG 1 -14.196 1.954 -0.671 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -13.523 1.901 -1.701 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -15.570 1.944 -0.726 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -15.975 1.878 -1.650 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -16.431 1.686 0.310 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -17.628 1.504 0.106 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -15.843 1.679 1.703 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -14.398 1.203 1.696 0.00 0.00 +0.041 C ENDBRANCH 54 57 ENDBRANCH 50 53 BRANCH 49 66 ATOM 66 O LIG 1 -10.201 0.615 -0.610 0.00 0.00 -0.494 OA ATOM 67 C LIG 1 -9.666 0.043 -1.801 0.00 0.00 +0.277 C ENDBRANCH 49 66 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 13