REMARK Name = BDB038251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.537 2.443 -1.779 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.694 1.774 -0.482 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.476 0.867 -0.160 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.827 1.374 -0.654 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.770 2.832 -0.847 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.299 3.237 -1.901 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.063 -0.141 -3.763 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -2.583 0.133 -5.034 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -2.970 -0.810 -6.418 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -1.759 1.224 -5.141 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.405 1.996 -4.095 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -1.872 1.661 -2.883 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -2.708 0.622 -2.708 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -3.971 -1.217 -3.584 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -3.668 -2.026 -4.118 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -7.339 -0.144 1.449 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -7.817 -1.560 1.655 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -8.582 -1.797 2.592 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -7.380 -2.545 0.768 0.00 0.00 -0.305 N ATOM 20 C LIG 1 -6.511 -2.236 -0.325 0.00 0.00 +0.052 A ATOM 21 C LIG 1 -6.077 -0.915 -0.496 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -5.227 -0.575 -1.563 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -4.775 -1.534 -2.474 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -5.232 -2.845 -2.311 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -6.079 -3.196 -1.249 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -6.516 0.129 0.426 0.00 0.00 +0.061 A BRANCH 16 27 ATOM 27 O LIG 1 -7.817 0.770 2.366 0.00 0.00 -0.477 OA BRANCH 27 28 ATOM 28 C LIG 1 -7.419 2.131 2.253 0.00 0.00 +0.324 C BRANCH 28 32 ATOM 29 C LIG 1 -9.527 2.906 5.329 0.00 0.00 +0.128 C ATOM 30 N LIG 1 -8.771 2.262 4.290 0.00 0.00 -0.316 N ATOM 31 H LIG 1 -8.949 1.282 4.076 0.00 0.00 +0.148 HD ATOM 32 C LIG 1 -8.053 2.978 3.357 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -7.913 4.198 3.398 0.00 0.00 -0.272 OA ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 16 27 BRANCH 19 34 ATOM 34 C LIG 1 -7.857 -3.911 0.991 0.00 0.00 +0.133 C BRANCH 34 35 ATOM 35 C LIG 1 -9.077 -4.139 0.119 0.00 0.00 +0.060 C ATOM 36 C LIG 1 -10.436 -3.624 0.618 0.00 0.00 +0.167 C ATOM 37 O LIG 1 -11.046 -4.916 0.353 0.00 0.00 -0.379 OA ATOM 38 C LIG 1 -9.730 -5.519 0.270 0.00 0.00 +0.167 C ENDBRANCH 34 35 ENDBRANCH 19 34 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 39 ATOM 39 C LIG 1 1.963 0.923 0.154 0.00 0.00 +0.088 C BRANCH 39 40 ATOM 40 C LIG 1 3.013 0.185 -0.710 0.00 0.00 +0.006 C ATOM 41 C LIG 1 3.667 1.055 -1.797 0.00 0.00 +0.024 C ATOM 42 C LIG 1 4.610 2.106 -1.209 0.00 0.00 +0.105 C ATOM 43 N LIG 1 5.626 1.445 -0.377 0.00 0.00 -0.329 N ATOM 44 C LIG 1 5.073 0.642 0.730 0.00 0.00 +0.105 C ATOM 45 C LIG 1 4.123 -0.419 0.172 0.00 0.00 +0.024 C BRANCH 43 46 ATOM 46 C LIG 1 6.759 2.182 -0.013 0.00 0.00 +0.043 A ATOM 47 C LIG 1 7.997 1.583 0.226 0.00 0.00 +0.070 A ATOM 48 C LIG 1 8.448 0.178 0.148 0.00 0.00 +0.256 C ATOM 49 N LIG 1 9.790 0.172 0.434 0.00 0.00 -0.222 N ATOM 50 C LIG 1 10.240 1.419 0.754 0.00 0.00 +0.255 C ATOM 51 O LIG 1 11.353 1.761 1.109 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 7.754 -0.794 -0.085 0.00 0.00 -0.269 OA ATOM 53 C LIG 1 9.112 2.328 0.590 0.00 0.00 +0.051 A ATOM 54 C LIG 1 9.084 3.700 0.745 0.00 0.00 +0.014 A ATOM 55 C LIG 1 7.869 4.332 0.511 0.00 0.00 +0.003 A ATOM 56 C LIG 1 6.731 3.586 0.137 0.00 0.00 +0.024 A BRANCH 49 57 ATOM 57 C LIG 1 10.594 -1.026 0.619 0.00 0.00 +0.171 C ATOM 58 C LIG 1 10.195 -1.706 1.934 0.00 0.00 +0.240 C ATOM 59 O LIG 1 9.658 -1.123 2.875 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 10.541 -3.034 2.046 0.00 0.00 -0.255 N ATOM 61 H LIG 1 10.289 -3.482 2.917 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 11.068 -3.853 1.079 0.00 0.00 +0.219 C ATOM 63 O LIG 1 11.281 -5.041 1.304 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 11.428 -3.203 -0.237 0.00 0.00 +0.098 C ATOM 65 C LIG 1 10.519 -2.020 -0.536 0.00 0.00 +0.041 C ENDBRANCH 49 57 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 4 39 TORSDOF 12