REMARK Name = BDB035238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.167 1.554 1.407 0.00 0.00 +0.095 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.848 1.343 0.774 0.00 0.00 -0.299 NA ATOM 3 C LIG 1 1.031 1.139 -0.686 0.00 0.00 +0.100 C ATOM 4 C LIG 1 -0.028 0.219 -1.334 0.00 0.00 +0.100 C ATOM 5 N LIG 1 0.042 -1.135 -0.770 0.00 0.00 -0.296 NA ATOM 6 C LIG 1 0.269 -1.145 0.678 0.00 0.00 +0.100 C ATOM 7 C LIG 1 0.082 0.226 1.366 0.00 0.00 +0.100 C BRANCH 5 8 ATOM 8 C LIG 1 -0.964 -2.073 -1.262 0.00 0.00 +0.119 C BRANCH 8 9 ATOM 9 C LIG 1 -2.406 -1.617 -1.197 0.00 0.00 -0.033 A ATOM 10 C LIG 1 -3.121 -1.593 0.003 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -4.448 -1.145 0.033 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -5.117 -0.725 -1.136 0.00 0.00 -0.041 A ATOM 13 C LIG 1 -4.390 -0.764 -2.330 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -3.059 -1.198 -2.362 0.00 0.00 +0.005 A BRANCH 12 15 ATOM 15 C LIG 1 -6.573 -0.232 -1.065 0.00 0.00 -0.003 C ATOM 16 C LIG 1 -7.479 -1.289 -0.365 0.00 0.00 +0.015 C ATOM 17 C LIG 1 -8.925 -0.784 -0.231 0.00 0.00 -0.010 C ATOM 18 C LIG 1 -8.934 0.516 0.589 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -8.089 1.590 -0.116 0.00 0.00 -0.010 C ATOM 20 C LIG 1 -8.671 1.853 -1.511 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -8.655 0.556 -2.336 0.00 0.00 -0.010 C ATOM 22 C LIG 1 -9.498 -0.511 -1.627 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -6.638 1.090 -0.247 0.00 0.00 +0.015 C ATOM 24 C LIG 1 -7.205 0.059 -2.462 0.00 0.00 +0.015 C ENDBRANCH 12 15 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 C LIG 1 2.082 2.124 2.833 0.00 0.00 +0.090 C BRANCH 25 26 ATOM 26 S LIG 1 3.728 2.489 3.550 0.00 0.00 -0.123 S BRANCH 26 37 ATOM 27 C LIG 1 7.957 -2.213 0.554 0.00 0.00 +0.086 C ATOM 28 C LIG 1 7.056 -1.321 1.376 0.00 0.00 +0.111 A ATOM 29 N LIG 1 6.823 -0.013 1.022 0.00 0.00 -0.284 N ATOM 30 C LIG 1 5.812 0.715 1.672 0.00 0.00 +0.264 A ATOM 31 O LIG 1 5.393 1.780 1.220 0.00 0.00 -0.267 OA ATOM 32 C LIG 1 5.246 0.146 2.921 0.00 0.00 +0.078 A ATOM 33 C LIG 1 5.668 -1.149 3.234 0.00 0.00 +0.079 A ATOM 34 C LIG 1 5.210 -1.772 4.399 0.00 0.00 +0.028 A ATOM 35 C LIG 1 4.335 -1.117 5.256 0.00 0.00 +0.003 A ATOM 36 C LIG 1 3.908 0.172 4.947 0.00 0.00 +0.015 A ATOM 37 C LIG 1 4.345 0.818 3.776 0.00 0.00 +0.022 A ATOM 38 N LIG 1 6.537 -1.877 2.423 0.00 0.00 -0.234 NA BRANCH 29 39 ATOM 39 C LIG 1 7.454 0.685 -0.117 0.00 0.00 +0.178 C ATOM 40 C LIG 1 6.905 0.228 -1.470 0.00 0.00 +0.242 C ATOM 41 O LIG 1 5.957 -0.532 -1.615 0.00 0.00 -0.273 OA ATOM 42 N LIG 1 7.574 0.721 -2.567 0.00 0.00 -0.255 N ATOM 43 H LIG 1 7.229 0.390 -3.460 0.00 0.00 +0.158 HD ATOM 44 C LIG 1 8.873 1.165 -2.590 0.00 0.00 +0.219 C ATOM 45 O LIG 1 9.499 1.223 -3.643 0.00 0.00 -0.275 OA ATOM 46 C LIG 1 9.465 1.594 -1.264 0.00 0.00 +0.099 C ATOM 47 C LIG 1 8.984 0.697 -0.128 0.00 0.00 +0.044 C ENDBRANCH 29 39 ENDBRANCH 26 37 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 8