REMARK Name = BDB038161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.920 -1.043 0.565 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -0.548 -1.546 0.647 0.00 0.00 +0.110 C ATOM 3 C LIG 1 0.458 -0.405 0.569 0.00 0.00 +0.050 C ATOM 4 C LIG 1 0.196 0.474 -0.655 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -1.256 0.955 -0.696 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -2.211 -0.236 -0.620 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.348 0.292 2.854 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.630 0.354 4.043 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -4.298 0.914 5.524 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.344 -0.118 3.995 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.769 -0.599 2.877 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.493 -0.580 1.747 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.764 -0.142 1.715 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.705 0.724 2.858 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.117 0.507 3.761 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -11.357 0.068 0.649 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -11.006 0.054 -0.818 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -11.882 -0.284 -1.617 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.709 0.428 -1.197 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.668 0.555 -0.212 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -9.002 0.459 1.146 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -8.009 0.542 2.142 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.655 0.680 1.819 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.333 0.823 0.473 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -7.317 0.754 -0.528 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -10.388 0.266 1.554 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -9.401 0.517 -2.642 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -10.357 1.442 -3.411 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -9.316 -0.864 -3.294 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -12.691 -0.145 0.938 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -13.045 -0.467 2.273 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -14.297 -2.581 0.539 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -14.975 -1.923 1.633 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -15.972 -2.075 1.734 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -14.511 -0.876 2.381 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -15.274 -0.329 3.179 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 O LIG 1 1.075 1.598 -0.571 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 1.782 1.987 -1.770 0.00 0.00 +0.120 C ATOM 39 C LIG 1 2.844 1.008 -2.320 0.00 0.00 +0.038 C ATOM 40 C LIG 1 3.946 1.812 -1.562 0.00 0.00 -0.022 C ATOM 41 C LIG 1 4.282 1.249 -0.173 0.00 0.00 +0.026 C ATOM 42 C LIG 1 5.316 0.132 -0.299 0.00 0.00 +0.105 C ATOM 43 N LIG 1 6.537 0.613 -0.962 0.00 0.00 -0.330 N ATOM 44 C LIG 1 6.487 1.933 -1.598 0.00 0.00 +0.105 C ATOM 45 C LIG 1 5.201 2.063 -2.417 0.00 0.00 +0.026 C ATOM 46 C LIG 1 2.929 2.997 -1.535 0.00 0.00 +0.038 C BRANCH 43 47 ATOM 47 C LIG 1 7.747 -0.005 -0.665 0.00 0.00 +0.030 A ATOM 48 C LIG 1 8.956 0.709 -0.608 0.00 0.00 +0.037 A ATOM 49 C LIG 1 10.122 0.023 -0.315 0.00 0.00 +0.051 A ATOM 50 C LIG 1 11.494 0.506 -0.180 0.00 0.00 +0.255 C ATOM 51 N LIG 1 12.264 -0.579 0.148 0.00 0.00 -0.222 N ATOM 52 C LIG 1 11.523 -1.728 0.167 0.00 0.00 +0.254 C ATOM 53 O LIG 1 11.887 -2.876 0.333 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 11.834 1.664 -0.329 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 10.139 -1.337 -0.091 0.00 0.00 +0.050 A ATOM 56 C LIG 1 8.990 -2.089 -0.143 0.00 0.00 +0.015 A ATOM 57 C LIG 1 7.798 -1.407 -0.427 0.00 0.00 +0.024 A BRANCH 51 58 ATOM 58 C LIG 1 13.716 -0.519 0.236 0.00 0.00 +0.171 C ATOM 59 C LIG 1 14.326 -1.016 -1.079 0.00 0.00 +0.240 C ATOM 60 O LIG 1 13.739 -0.983 -2.160 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 15.634 -1.441 -1.009 0.00 0.00 -0.255 N ATOM 62 H LIG 1 16.041 -1.764 -1.875 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 16.413 -1.590 0.111 0.00 0.00 +0.219 C ATOM 64 O LIG 1 17.556 -2.031 0.032 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 15.813 -1.129 1.419 0.00 0.00 +0.098 C ATOM 66 C LIG 1 14.300 -1.289 1.416 0.00 0.00 +0.041 C ENDBRANCH 51 58 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11