REMARK Name = BDB004415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.188 -0.763 0.425 0.00 0.00 +0.232 C ATOM 2 N LIG 1 -0.539 -0.015 -0.476 0.00 0.00 -0.303 N ATOM 3 H LIG 1 -0.032 0.411 -1.240 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.250 -1.109 1.520 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.600 -1.144 -0.040 0.00 0.00 +0.162 C BRANCH 5 6 ATOM 6 N LIG 1 1.932 -2.544 0.333 0.00 0.00 -0.182 NA ATOM 7 H LIG 1 2.084 -2.681 1.336 0.00 0.00 +0.148 HD BRANCH 6 8 ATOM 8 S LIG 1 1.023 -3.781 -0.358 0.00 0.00 +0.034 S ATOM 9 O LIG 1 0.275 -3.210 -1.461 0.00 0.00 -0.158 OA ATOM 10 O LIG 1 1.939 -4.876 -0.599 0.00 0.00 -0.158 OA BRANCH 8 11 ATOM 11 C LIG 1 -0.147 -4.288 0.925 0.00 0.00 +0.220 C BRANCH 11 12 ATOM 12 C LIG 1 0.555 -4.576 2.229 0.00 0.00 -0.025 A ATOM 13 C LIG 1 1.381 -5.700 2.376 0.00 0.00 +0.005 A ATOM 14 C LIG 1 2.035 -5.951 3.583 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.866 -5.088 4.662 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.035 -3.977 4.538 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.378 -3.727 3.332 0.00 0.00 +0.005 A ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C LIG 1 2.646 -0.224 0.617 0.00 0.00 +0.030 C BRANCH 18 19 ATOM 19 C LIG 1 2.788 1.154 -0.048 0.00 0.00 +0.006 C BRANCH 19 24 ATOM 20 C LIG 1 7.207 0.349 -3.701 0.00 0.00 +0.241 C ATOM 21 N LIG 1 6.165 0.618 -2.807 0.00 0.00 -0.300 N ATOM 22 C LIG 1 6.361 1.447 -1.616 0.00 0.00 +0.108 C ATOM 23 C LIG 1 5.301 1.196 -0.544 0.00 0.00 +0.022 C ATOM 24 C LIG 1 3.883 1.303 -1.124 0.00 0.00 -0.008 C ATOM 25 C LIG 1 3.749 0.317 -2.288 0.00 0.00 +0.022 C ATOM 26 C LIG 1 4.810 0.579 -3.354 0.00 0.00 +0.108 C ATOM 27 O LIG 1 7.005 -0.061 -4.847 0.00 0.00 -0.273 OA BRANCH 20 28 ATOM 28 C LIG 1 8.649 0.568 -3.215 0.00 0.00 +0.255 C BRANCH 28 30 ATOM 29 C LIG 1 9.111 2.669 -4.183 0.00 0.00 +0.194 C ATOM 30 O LIG 1 9.016 1.921 -2.976 0.00 0.00 -0.374 OA ENDBRANCH 28 30 ENDBRANCH 20 28 ENDBRANCH 19 24 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 1 5 BRANCH 2 31 ATOM 31 C LIG 1 -1.817 0.614 -0.133 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -1.524 1.803 0.827 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -2.614 2.361 1.452 0.00 0.00 -0.310 N ATOM 34 H LIG 1 -3.548 2.010 1.291 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -0.395 2.282 0.952 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -2.458 3.469 2.365 0.00 0.00 +0.139 C BRANCH 36 37 ATOM 37 C LIG 1 -3.772 3.810 3.015 0.00 0.00 -0.030 A ATOM 38 C LIG 1 -4.596 4.810 2.480 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -5.827 5.108 3.073 0.00 0.00 +0.011 A ATOM 40 C LIG 1 -6.254 4.400 4.203 0.00 0.00 +0.014 A ATOM 41 C LIG 1 -5.435 3.401 4.739 0.00 0.00 +0.011 A ATOM 42 C LIG 1 -4.205 3.103 4.145 0.00 0.00 +0.006 A BRANCH 40 43 ATOM 43 C LIG 1 -7.567 4.702 4.849 0.00 0.00 +0.116 C ATOM 44 N LIG 1 -7.784 4.309 6.061 0.00 0.00 -0.285 NA ATOM 45 H LIG 1 -8.706 4.621 6.369 0.00 0.00 +0.188 HD BRANCH 43 46 ATOM 46 N LIG 1 -8.541 5.375 4.168 0.00 0.00 -0.343 N ATOM 47 H LIG 1 -8.537 5.255 3.161 0.00 0.00 +0.144 HD ATOM 48 H LIG 1 -9.477 5.290 4.544 0.00 0.00 +0.144 HD ENDBRANCH 43 46 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 49 ATOM 49 C LIG 1 -2.893 -0.362 0.366 0.00 0.00 +0.032 C BRANCH 49 50 ATOM 50 C LIG 1 -3.119 -1.634 -0.468 0.00 0.00 +0.006 C BRANCH 50 51 ATOM 51 C LIG 1 -3.752 -1.412 -1.857 0.00 0.00 -0.009 C ATOM 52 C LIG 1 -2.733 -0.957 -2.924 0.00 0.00 +0.018 C ATOM 53 C LIG 1 -2.998 -1.542 -4.314 0.00 0.00 +0.081 C ATOM 54 N LIG 1 -4.427 -1.571 -4.592 0.00 0.00 -0.316 NA ATOM 55 H LIG 1 -4.591 -1.852 -5.559 0.00 0.00 +0.122 HD ATOM 56 C LIG 1 -5.137 -2.485 -3.694 0.00 0.00 +0.081 C ATOM 57 C LIG 1 -4.453 -2.693 -2.337 0.00 0.00 +0.018 C ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 31 49 ENDBRANCH 2 31 TORSDOF 19