REMARK Name = BDB022715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.053 0.881 0.767 0.00 0.00 +0.100 C ATOM 2 C LIG 1 0.438 1.520 -0.533 0.00 0.00 +0.033 C ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 3.311 -0.389 2.187 0.00 0.00 +0.034 A ATOM 4 C LIG 1 2.326 0.036 1.280 0.00 0.00 +0.028 A ATOM 5 C LIG 1 1.049 0.435 1.716 0.00 0.00 -0.026 A ATOM 6 C LIG 1 0.768 0.371 3.091 0.00 0.00 +0.005 A ATOM 7 C LIG 1 1.739 -0.052 3.997 0.00 0.00 +0.002 A ATOM 8 C LIG 1 3.006 -0.426 3.547 0.00 0.00 +0.023 A BRANCH 3 10 ATOM 9 C LIG 1 5.684 -1.203 2.332 0.00 0.00 +0.222 C ATOM 10 N LIG 1 4.562 -0.758 1.647 0.00 0.00 -0.285 N ATOM 11 H LIG 1 4.638 -0.690 0.639 0.00 0.00 +0.155 HD ATOM 12 O LIG 1 5.781 -1.341 3.546 0.00 0.00 -0.275 OA BRANCH 9 16 ATOM 13 C LIG 1 8.918 0.570 -0.858 0.00 0.00 +0.239 C ATOM 14 N LIG 1 8.685 -0.293 0.203 0.00 0.00 -0.297 N ATOM 15 C LIG 1 7.450 -0.132 0.965 0.00 0.00 +0.120 C ATOM 16 C LIG 1 6.861 -1.480 1.396 0.00 0.00 +0.093 C ATOM 17 C LIG 1 7.917 -2.415 2.021 0.00 0.00 +0.016 C ATOM 18 C LIG 1 9.297 -1.770 2.115 0.00 0.00 +0.020 C ATOM 19 C LIG 1 9.709 -1.171 0.774 0.00 0.00 +0.108 C ATOM 20 O LIG 1 8.143 1.460 -1.202 0.00 0.00 -0.271 OA BRANCH 13 22 ATOM 21 C LIG 1 10.439 -0.658 -2.352 0.00 0.00 +0.013 C ATOM 22 C LIG 1 10.194 0.420 -1.597 0.00 0.00 +0.060 C ENDBRANCH 13 22 ENDBRANCH 9 16 ENDBRANCH 3 10 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 N LIG 1 -0.873 -0.272 0.465 0.00 0.00 -0.307 N ATOM 24 H LIG 1 -0.389 -1.140 0.239 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 C LIG 1 -2.192 -0.203 0.075 0.00 0.00 +0.223 A ATOM 26 N LIG 1 -2.778 -1.369 -0.443 0.00 0.00 -0.183 N ATOM 27 C LIG 1 -4.086 -1.388 -0.840 0.00 0.00 +0.168 A ATOM 28 C LIG 1 -4.322 -2.676 -1.281 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -3.071 -3.333 -1.112 0.00 0.00 +0.141 A ATOM 30 N LIG 1 -4.840 -0.262 -0.739 0.00 0.00 -0.175 NA ATOM 31 C LIG 1 -4.237 0.786 -0.260 0.00 0.00 +0.323 A ATOM 32 N LIG 1 -2.119 -2.538 -0.611 0.00 0.00 -0.170 NA ATOM 33 N LIG 1 -2.927 0.867 0.156 0.00 0.00 -0.161 NA BRANCH 28 34 ATOM 34 C LIG 1 -5.607 -3.239 -1.810 0.00 0.00 +0.018 C ATOM 35 C LIG 1 -5.449 -3.770 -3.236 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -6.163 -4.328 -0.889 0.00 0.00 +0.012 C ENDBRANCH 28 34 BRANCH 31 37 ATOM 37 O LIG 1 -4.857 1.980 -0.104 0.00 0.00 -0.459 OA BRANCH 37 38 ATOM 38 C LIG 1 -6.253 2.081 -0.459 0.00 0.00 +0.179 C ATOM 39 C LIG 1 -6.397 2.203 -1.981 0.00 0.00 +0.060 C ATOM 40 C LIG 1 -7.616 3.044 -2.342 0.00 0.00 +0.087 C ATOM 41 N LIG 1 -7.483 4.427 -1.864 0.00 0.00 -0.305 NA ATOM 42 C LIG 1 -8.785 5.089 -1.809 0.00 0.00 +0.104 C ATOM 43 C LIG 1 -6.747 4.550 -0.597 0.00 0.00 +0.087 C ATOM 44 C LIG 1 -6.830 3.299 0.274 0.00 0.00 +0.060 C ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 9