REMARK Name = BDB059677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.189 -1.827 -2.643 0.00 0.00 -0.192 N ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 -2.522 0.881 0.329 0.00 0.00 +0.060 A ATOM 3 C LIG 1 -3.398 0.579 -0.751 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.959 -0.342 -1.742 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -3.834 -0.666 -2.806 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -5.104 -0.104 -2.914 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -5.536 0.797 -1.957 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -1.670 -0.926 -1.628 0.00 0.00 +0.060 A ATOM 9 C LIG 1 -0.839 -0.620 -0.549 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -4.695 1.133 -0.895 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -1.263 0.280 0.418 0.00 0.00 +0.027 A BRANCH 2 12 ATOM 12 N LIG 1 -2.853 1.781 1.398 0.00 0.00 -0.192 N BRANCH 12 13 ATOM 13 S LIG 1 -3.382 1.148 2.877 0.00 0.00 +0.075 S ATOM 14 O LIG 1 -3.459 2.232 3.835 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 -2.632 -0.054 3.183 0.00 0.00 -0.150 OA BRANCH 13 19 ATOM 16 C LIG 1 -7.675 -0.161 1.990 0.00 0.00 +0.120 A ATOM 17 C LIG 1 -6.615 -1.046 1.784 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -5.303 -0.650 2.063 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -5.054 0.644 2.530 0.00 0.00 +0.109 A ATOM 20 C LIG 1 -6.109 1.527 2.769 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -7.415 1.120 2.490 0.00 0.00 +0.047 A BRANCH 16 23 ATOM 22 C LIG 1 -9.315 -1.701 1.219 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -8.996 -0.421 1.752 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 13 19 ENDBRANCH 12 13 BRANCH 12 24 ATOM 24 C LIG 1 -3.111 3.204 1.107 0.00 0.00 +0.251 C BRANCH 24 25 ATOM 25 C LIG 1 -2.287 4.143 1.960 0.00 0.00 +0.324 C ATOM 26 O LIG 1 -2.602 5.286 2.257 0.00 0.00 -0.249 OA BRANCH 25 27 ATOM 27 O LIG 1 -1.085 3.654 2.333 0.00 0.00 -0.479 OA ATOM 28 H LIG 1 -0.718 4.350 2.917 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 2 12 ENDBRANCH 1 8 BRANCH 1 29 ATOM 29 S LIG 1 -0.346 -1.159 -3.965 0.00 0.00 +0.075 S ATOM 30 O LIG 1 0.022 -2.236 -4.862 0.00 0.00 -0.150 OA ATOM 31 O LIG 1 -1.058 0.003 -4.453 0.00 0.00 -0.150 OA BRANCH 29 32 ATOM 32 C LIG 1 1.172 -0.564 -3.238 0.00 0.00 +0.109 A ATOM 33 C LIG 1 1.271 0.772 -2.842 0.00 0.00 +0.030 A ATOM 34 C LIG 1 2.465 1.238 -2.284 0.00 0.00 +0.025 A ATOM 35 C LIG 1 3.567 0.385 -2.131 0.00 0.00 +0.033 A ATOM 36 C LIG 1 3.462 -0.940 -2.563 0.00 0.00 +0.025 A ATOM 37 C LIG 1 2.272 -1.415 -3.126 0.00 0.00 +0.030 A BRANCH 35 38 ATOM 38 N LIG 1 4.728 0.935 -1.552 0.00 0.00 -0.285 N ATOM 39 H LIG 1 4.685 1.920 -1.317 0.00 0.00 +0.155 HD ATOM 40 C LIG 1 5.914 0.283 -1.251 0.00 0.00 +0.217 C ATOM 41 O LIG 1 6.151 -0.907 -1.416 0.00 0.00 -0.275 OA BRANCH 40 42 ATOM 42 C LIG 1 6.938 1.244 -0.662 0.00 0.00 +0.096 C BRANCH 42 43 ATOM 43 C LIG 1 8.246 0.573 -0.234 0.00 0.00 +0.018 C BRANCH 43 44 ATOM 44 C LIG 1 8.118 -0.340 0.988 0.00 0.00 +0.096 C BRANCH 44 45 ATOM 45 C LIG 1 7.859 0.406 2.284 0.00 0.00 +0.213 C ATOM 46 N LIG 1 7.764 -0.432 3.371 0.00 0.00 -0.314 N ATOM 47 H LIG 1 7.695 -1.431 3.224 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 7.739 1.624 2.360 0.00 0.00 -0.276 OA BRANCH 46 49 ATOM 49 C LIG 1 7.439 0.066 4.697 0.00 0.00 +0.119 C BRANCH 49 50 ATOM 50 C LIG 1 5.938 0.341 4.872 0.00 0.00 +0.096 C BRANCH 50 51 ATOM 51 N LIG 1 5.126 -0.841 4.554 0.00 0.00 -0.329 NA ATOM 52 H LIG 1 4.140 -0.603 4.670 0.00 0.00 +0.118 HD ATOM 53 H LIG 1 5.245 -1.052 3.564 0.00 0.00 +0.118 HD ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 35 38 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 1 54 ATOM 54 C LIG 1 -0.818 -3.198 -2.230 0.00 0.00 +0.251 C BRANCH 54 55 ATOM 55 C LIG 1 -1.348 -4.216 -3.217 0.00 0.00 +0.324 C ATOM 56 O LIG 1 -2.376 -4.146 -3.872 0.00 0.00 -0.249 OA BRANCH 55 57 ATOM 57 O LIG 1 -0.572 -5.319 -3.286 0.00 0.00 -0.479 OA ATOM 58 H LIG 1 -1.004 -5.859 -3.983 0.00 0.00 +0.295 HD ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 1 54 TORSDOF 21