REMARK Name = BDB043443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.389 -0.927 -0.944 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.000 -0.546 -0.563 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.076 -0.589 -1.577 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.751 -0.561 0.019 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.558 -0.335 1.211 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.197 -0.079 0.146 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.132 1.466 0.249 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.320 2.160 0.954 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.106 3.685 1.008 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.046 4.115 2.023 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.319 3.535 3.408 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.515 2.023 3.369 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.600 1.629 2.368 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.463 -0.582 -0.601 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.360 -0.244 -1.993 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.501 0.718 -2.073 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.674 -2.113 -0.446 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.829 -2.417 0.942 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -5.764 -2.307 1.180 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.904 -2.598 -1.243 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -6.258 -4.855 -0.059 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.030 -4.130 -1.386 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.182 -4.454 -2.343 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.629 -0.349 -0.419 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.913 -0.673 0.505 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.977 0.936 -0.755 0.00 0.00 +0.233 C ATOM 27 O LIG 1 1.333 1.631 -1.545 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.288 1.443 -0.140 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 3.924 2.282 -1.211 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 3.192 2.788 -1.726 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 4.823 1.408 -2.323 0.00 0.00 +0.098 S ATOM 32 O LIG 1 5.168 2.290 -3.407 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 4.176 0.135 -2.539 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 6.205 1.140 -1.395 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 7.128 0.120 -1.997 0.00 0.00 +0.138 C ATOM 36 C LIG 1 8.511 0.212 -1.346 0.00 0.00 +0.177 C ATOM 37 O LIG 1 9.159 1.472 -1.585 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 8.236 2.554 -1.784 0.00 0.00 +0.177 C ATOM 39 C LIG 1 6.944 2.383 -0.984 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 3.011 2.304 1.097 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 3.173 1.510 2.372 0.00 0.00 -0.045 A ATOM 42 C LIG 1 4.458 1.184 2.837 0.00 0.00 +0.004 A ATOM 43 C LIG 1 4.618 0.422 3.994 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.498 -0.018 4.697 0.00 0.00 +0.000 A ATOM 45 C LIG 1 2.216 0.300 4.244 0.00 0.00 +0.000 A ATOM 46 C LIG 1 2.054 1.056 3.083 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 0.488 -2.450 -1.070 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 1.323 -2.915 -2.220 0.00 0.00 +0.038 A ATOM 49 N LIG 1 2.493 -2.320 -2.639 0.00 0.00 -0.348 N ATOM 50 H LIG 1 2.911 -1.457 -2.305 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 2.978 -3.061 -3.683 0.00 0.00 +0.196 A ATOM 52 N LIG 1 2.203 -4.085 -3.953 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 1.169 -3.999 -3.059 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 19