REMARK Name = BDB033307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.512 -1.630 0.706 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.698 -0.897 -0.253 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.511 -1.069 0.719 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.819 -1.416 0.050 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.444 -0.144 -0.528 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.634 0.934 0.454 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.355 1.250 1.116 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.326 0.040 1.762 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.317 -2.284 1.218 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.898 -2.131 0.612 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.593 -2.416 0.220 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.313 -3.456 -0.601 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.346 -4.204 -1.016 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.630 -4.037 -0.675 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.867 -3.003 0.154 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.318 -1.141 1.461 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.948 0.859 0.066 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.853 0.139 1.267 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.330 0.767 2.404 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.852 2.075 2.326 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.904 2.755 1.115 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -3.430 4.005 1.042 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.445 2.163 -0.018 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.888 0.006 -1.236 0.00 0.00 -0.282 N ATOM 25 C LIG 1 -5.517 0.285 -1.166 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -4.737 0.074 -2.091 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -9.135 -0.255 -0.121 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.881 0.601 -0.307 0.00 0.00 +0.071 C ATOM 29 C LIG 1 -8.262 2.029 -0.706 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.335 -0.576 -2.515 0.00 0.00 +0.227 C BRANCH 30 31 ATOM 31 C LIG 1 -7.643 0.429 -3.548 0.00 0.00 +0.082 C ATOM 32 N LIG 1 -7.925 1.220 -4.351 0.00 0.00 -0.195 NA ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 2.707 0.671 1.436 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.160 0.649 0.888 0.00 0.00 +0.132 C ATOM 35 O LIG 1 4.449 -0.627 0.294 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 5.271 -0.585 -0.882 0.00 0.00 +0.180 C ATOM 37 C LIG 1 6.452 0.383 -0.729 0.00 0.00 +0.103 C ATOM 38 C LIG 1 5.953 1.807 -0.448 0.00 0.00 +0.025 C ATOM 39 C LIG 1 4.487 1.841 -0.013 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 7.296 -0.049 0.425 0.00 0.00 -0.174 NA ATOM 41 H LIG 1 6.736 -0.529 1.135 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 8.624 -1.005 0.063 0.00 0.00 +0.097 S ATOM 43 O LIG 1 9.247 -1.363 1.314 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 8.217 -1.997 -0.901 0.00 0.00 -0.141 OA BRANCH 42 45 ATOM 45 N LIG 1 9.584 0.141 -0.712 0.00 0.00 -0.167 NA ATOM 46 C LIG 1 10.923 -0.196 -1.293 0.00 0.00 +0.112 C ATOM 47 C LIG 1 11.611 0.666 -0.226 0.00 0.00 +0.034 C ATOM 48 C LIG 1 10.227 1.291 0.002 0.00 0.00 +0.112 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 12