REMARK Name = BDB058387 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.293 -0.224 0.714 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -1.150 -1.232 0.674 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -2.220 0.259 -0.185 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.110 1.341 -0.768 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.448 -0.652 -0.392 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -4.603 0.254 -0.473 0.00 0.00 -0.299 N ATOM 7 H LIG 1 -4.499 1.019 -1.127 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -5.369 0.517 0.634 0.00 0.00 +0.261 C ATOM 9 O LIG 1 -5.276 -0.130 1.671 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.293 1.625 0.498 0.00 0.00 +0.103 A ATOM 11 N LIG 1 -7.079 2.028 1.557 0.00 0.00 -0.351 N ATOM 12 H LIG 1 -7.047 1.588 2.468 0.00 0.00 +0.166 HD ATOM 13 C LIG 1 -7.875 3.096 1.212 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -7.599 3.386 -0.127 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -8.274 4.449 -0.750 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -9.197 5.184 -0.000 0.00 0.00 +0.042 A ATOM 17 C LIG 1 -9.459 4.878 1.339 0.00 0.00 +0.022 A ATOM 18 CL LIG 1 -10.018 6.494 -0.754 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -8.797 3.822 1.971 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -6.616 2.455 -0.564 0.00 0.00 +0.041 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 -3.318 -1.461 -1.687 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -2.265 -2.549 -1.627 0.00 0.00 -0.037 A ATOM 23 C LIG 1 -1.051 -2.508 -2.373 0.00 0.00 -0.015 A ATOM 24 C LIG 1 -0.145 -3.594 -2.249 0.00 0.00 -0.018 A ATOM 25 C LIG 1 1.056 -3.602 -2.981 0.00 0.00 +0.008 A ATOM 26 C LIG 1 1.384 -2.556 -3.839 0.00 0.00 +0.001 A ATOM 27 C LIG 1 0.521 -1.477 -3.962 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -0.442 -4.665 -1.392 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -1.624 -4.691 -0.662 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -0.673 -1.451 -3.237 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -2.532 -3.647 -0.785 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 -0.073 0.527 1.025 0.00 0.00 +0.169 C BRANCH 32 35 ATOM 33 N LIG 1 2.281 0.467 0.315 0.00 0.00 -0.302 N ATOM 34 H LIG 1 2.325 1.447 0.587 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 1.116 -0.251 0.443 0.00 0.00 +0.234 C ATOM 36 O LIG 1 1.040 -1.450 0.179 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 3.520 -0.141 -0.169 0.00 0.00 +0.160 C BRANCH 37 38 ATOM 38 C LIG 1 4.670 0.456 0.662 0.00 0.00 +0.238 C ATOM 39 N LIG 1 5.720 -0.429 0.838 0.00 0.00 -0.284 N ATOM 40 H LIG 1 5.599 -1.368 0.452 0.00 0.00 +0.155 HD ATOM 41 O LIG 1 4.613 1.616 1.069 0.00 0.00 -0.273 OA BRANCH 39 42 ATOM 42 C LIG 1 6.958 -0.190 1.473 0.00 0.00 +0.033 A ATOM 43 C LIG 1 7.318 1.026 2.055 0.00 0.00 +0.023 A ATOM 44 C LIG 1 8.578 1.186 2.643 0.00 0.00 +0.002 A ATOM 45 C LIG 1 9.484 0.129 2.656 0.00 0.00 +0.000 A ATOM 46 C LIG 1 9.133 -1.093 2.085 0.00 0.00 +0.002 A ATOM 47 C LIG 1 7.876 -1.250 1.497 0.00 0.00 +0.023 A ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 48 ATOM 48 C LIG 1 3.676 0.133 -1.671 0.00 0.00 +0.043 C BRANCH 48 49 ATOM 49 C LIG 1 4.966 -0.352 -2.325 0.00 0.00 +0.123 C BRANCH 49 51 ATOM 50 O LIG 1 5.327 -2.429 -1.130 0.00 0.00 -0.251 OA ATOM 51 C LIG 1 5.166 -1.834 -2.187 0.00 0.00 +0.305 C BRANCH 51 52 ATOM 52 O LIG 1 5.173 -2.484 -3.365 0.00 0.00 -0.481 OA ATOM 53 H LIG 1 5.324 -3.429 -3.145 0.00 0.00 +0.295 HD ENDBRANCH 51 52 ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 37 48 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 54 ATOM 54 C LIG 1 0.113 0.634 2.541 0.00 0.00 +0.152 C BRANCH 54 55 ATOM 55 C LIG 1 -0.102 2.043 3.009 0.00 0.00 +0.307 C ATOM 56 O LIG 1 0.132 3.073 2.405 0.00 0.00 -0.251 OA BRANCH 55 57 ATOM 57 O LIG 1 -0.554 2.088 4.274 0.00 0.00 -0.481 OA ATOM 58 H LIG 1 -0.610 3.052 4.470 0.00 0.00 +0.295 HD ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 32 54 ENDBRANCH 1 32 TORSDOF 17