REMARK Name = BDB038014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.382 2.211 0.391 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.317 3.099 -0.102 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.170 2.284 -0.745 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.652 1.366 -1.791 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -1.656 0.453 -1.211 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -2.848 1.217 -0.588 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.644 2.986 1.714 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.413 4.183 2.376 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.629 5.036 3.242 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.130 4.666 2.319 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.129 4.045 1.669 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.413 2.890 1.044 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.647 2.354 1.057 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.962 2.456 1.700 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.407 2.605 2.601 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -11.180 -1.841 0.598 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -10.585 -2.376 -0.686 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -11.171 -3.281 -1.282 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.396 -1.812 -1.141 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -8.817 -2.329 -2.372 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -8.749 -0.748 -0.449 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -9.314 -0.263 0.735 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.699 0.790 1.434 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -7.503 1.370 0.986 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -6.967 0.896 -0.211 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -7.571 -0.154 -0.916 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -10.553 -0.845 1.245 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -12.362 -2.444 0.991 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 -13.041 -1.980 2.143 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 -14.698 -0.538 0.786 0.00 0.00 +0.089 C ATOM 31 C LIG 1 -13.739 -0.642 1.942 0.00 0.00 +0.167 C ATOM 32 O LIG 1 -13.539 0.308 2.701 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 C LIG 1 0.407 0.673 -2.532 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C LIG 1 1.402 -0.212 -1.758 0.00 0.00 +0.031 C BRANCH 34 35 ATOM 35 C LIG 1 2.676 0.541 -1.342 0.00 0.00 +0.086 C BRANCH 35 36 ATOM 36 N LIG 1 3.712 -0.264 -0.693 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 4.429 -1.184 -1.594 0.00 0.00 +0.103 C ATOM 38 C LIG 1 4.738 -2.583 -1.003 0.00 0.00 +0.120 C ATOM 39 N LIG 1 5.242 -2.517 0.387 0.00 0.00 -0.327 N ATOM 40 C LIG 1 4.497 -1.585 1.271 0.00 0.00 +0.120 C ATOM 41 C LIG 1 3.300 -0.909 0.560 0.00 0.00 +0.103 C BRANCH 39 42 ATOM 42 C LIG 1 6.644 -2.454 0.441 0.00 0.00 +0.031 A ATOM 43 C LIG 1 7.360 -1.248 0.415 0.00 0.00 +0.037 A ATOM 44 C LIG 1 8.740 -1.315 0.440 0.00 0.00 +0.051 A ATOM 45 C LIG 1 9.737 -0.247 0.410 0.00 0.00 +0.255 C ATOM 46 N LIG 1 10.963 -0.852 0.478 0.00 0.00 -0.222 N ATOM 47 C LIG 1 10.848 -2.216 0.473 0.00 0.00 +0.254 C ATOM 48 O LIG 1 11.729 -3.055 0.468 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 9.471 0.936 0.319 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 9.419 -2.517 0.475 0.00 0.00 +0.050 A ATOM 51 C LIG 1 8.757 -3.725 0.489 0.00 0.00 +0.015 A ATOM 52 C LIG 1 7.358 -3.681 0.469 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 12.238 -0.167 0.337 0.00 0.00 +0.171 C ATOM 54 C LIG 1 12.430 0.253 -1.124 0.00 0.00 +0.240 C ATOM 55 O LIG 1 11.859 -0.282 -2.072 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 13.355 1.250 -1.341 0.00 0.00 -0.255 N ATOM 57 H LIG 1 13.489 1.526 -2.305 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 13.994 2.024 -0.404 0.00 0.00 +0.219 C ATOM 59 O LIG 1 14.738 2.942 -0.740 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 13.783 1.646 1.045 0.00 0.00 +0.098 C ATOM 61 C LIG 1 12.405 1.038 1.260 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 12