REMARK Name = BDB045213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.025 -2.486 1.481 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.007 -3.191 0.828 0.00 0.00 -0.295 N ATOM 3 O LIG 1 0.995 -2.210 2.681 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 3.348 -0.221 -0.396 0.00 0.00 +0.163 A ATOM 5 C LIG 1 4.511 -1.009 -0.487 0.00 0.00 +0.162 A ATOM 6 C LIG 1 4.513 -2.282 0.099 0.00 0.00 +0.050 A ATOM 7 C LIG 1 3.368 -2.774 0.734 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.204 -2.007 0.751 0.00 0.00 +0.041 A ATOM 9 C LIG 1 2.196 -0.721 0.214 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 5.570 -0.477 -1.172 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 6.792 -1.203 -1.171 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 3.218 1.042 -0.921 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 4.250 1.947 -0.503 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 3.627 3.338 -0.411 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 4.624 4.387 0.067 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 5.596 5.119 -1.977 0.00 0.00 +0.193 C ATOM 17 O LIG 1 5.797 4.444 -0.742 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 -0.023 -3.653 -0.581 0.00 0.00 +0.070 C ATOM 19 C LIG 1 0.939 -4.811 -0.840 0.00 0.00 +0.028 C ATOM 20 C LIG 1 0.124 -2.546 -1.622 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -1.110 -3.624 1.685 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 C LIG 1 -2.100 -2.483 1.984 0.00 0.00 +0.062 C ATOM 23 C LIG 1 -3.057 -2.215 0.818 0.00 0.00 +0.197 C ATOM 24 C LIG 1 -4.294 -3.080 1.123 0.00 0.00 +0.126 C ATOM 25 N LIG 1 -4.044 -3.729 2.419 0.00 0.00 -0.312 NA ATOM 26 H LIG 1 -4.906 -3.787 2.960 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -3.065 -2.879 3.097 0.00 0.00 +0.089 C BRANCH 23 28 ATOM 28 O LIG 1 -3.399 -0.813 0.847 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.066 -0.364 -0.243 0.00 0.00 +0.401 C ATOM 30 N LIG 1 -4.287 0.969 -0.110 0.00 0.00 -0.277 N ATOM 31 H LIG 1 -3.824 1.426 0.663 0.00 0.00 +0.152 HD ATOM 32 O LIG 1 -4.409 -1.049 -1.194 0.00 0.00 -0.226 OA BRANCH 30 33 ATOM 33 C LIG 1 -4.846 1.751 -1.180 0.00 0.00 +0.142 C BRANCH 33 34 ATOM 34 C LIG 1 -5.105 3.163 -0.732 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -4.191 4.185 -1.026 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -4.422 5.489 -0.585 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.563 5.783 0.159 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.474 4.773 0.466 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.245 3.469 0.025 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 14