REMARK Name = BDB038292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.139 2.267 -0.642 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -0.191 2.786 -0.328 0.00 0.00 +0.109 C ATOM 3 C LIG 1 -1.223 1.659 -0.322 0.00 0.00 +0.038 C ATOM 4 C LIG 1 -0.810 0.513 0.618 0.00 0.00 +0.060 C ATOM 5 C LIG 1 0.582 0.019 0.183 0.00 0.00 +0.038 C ATOM 6 C LIG 1 1.605 1.152 0.180 0.00 0.00 +0.109 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.789 -0.594 0.596 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 -3.155 -0.211 0.967 0.00 0.00 +0.091 C ATOM 9 C LIG 1 -3.850 -1.574 1.112 0.00 0.00 -0.012 C ATOM 10 C LIG 1 -4.124 -2.191 -0.289 0.00 0.00 +0.027 C ATOM 11 C LIG 1 -5.358 -3.091 -0.277 0.00 0.00 +0.105 C ATOM 12 N LIG 1 -6.549 -2.308 0.080 0.00 0.00 -0.329 N ATOM 13 C LIG 1 -6.364 -1.213 1.046 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -5.150 -1.486 1.935 0.00 0.00 +0.027 C ATOM 15 C LIG 1 -2.771 -2.372 1.862 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -1.444 -1.712 1.485 0.00 0.00 +0.085 C BRANCH 12 17 ATOM 17 C LIG 1 -7.822 -2.833 -0.114 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -8.988 -2.075 -0.275 0.00 0.00 +0.070 A ATOM 19 C LIG 1 -9.246 -0.619 -0.345 0.00 0.00 +0.256 C ATOM 20 N LIG 1 -10.586 -0.451 -0.587 0.00 0.00 -0.222 N ATOM 21 C LIG 1 -11.241 -1.643 -0.620 0.00 0.00 +0.255 C ATOM 22 O LIG 1 -12.431 -1.856 -0.761 0.00 0.00 -0.270 OA ATOM 23 O LIG 1 -8.436 0.276 -0.195 0.00 0.00 -0.269 OA ATOM 24 C LIG 1 -10.230 -2.681 -0.463 0.00 0.00 +0.051 A ATOM 25 C LIG 1 -10.416 -4.047 -0.505 0.00 0.00 +0.014 A ATOM 26 C LIG 1 -9.284 -4.833 -0.363 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -8.020 -4.235 -0.179 0.00 0.00 +0.024 A BRANCH 20 28 ATOM 28 C LIG 1 -11.281 0.828 -0.586 0.00 0.00 +0.171 C ATOM 29 C LIG 1 -11.384 1.349 0.851 0.00 0.00 +0.240 C ATOM 30 O LIG 1 -11.312 0.633 1.848 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 -11.641 2.696 0.979 0.00 0.00 -0.255 N ATOM 32 H LIG 1 -11.723 3.040 1.925 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 -11.647 3.649 -0.009 0.00 0.00 +0.219 C ATOM 34 O LIG 1 -11.819 4.835 0.258 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 -11.497 3.155 -1.429 0.00 0.00 +0.098 C ATOM 36 C LIG 1 -10.656 1.889 -1.489 0.00 0.00 +0.041 C ENDBRANCH 20 28 ENDBRANCH 12 17 ENDBRANCH 4 7 BRANCH 1 42 ATOM 37 C LIG 1 4.355 3.870 -0.939 0.00 0.00 +0.147 A ATOM 38 C LIG 1 4.011 5.165 -1.294 0.00 0.00 +0.099 A ATOM 39 CL LIG 1 5.165 6.410 -1.570 0.00 0.00 -0.078 Cl ATOM 40 C LIG 1 2.667 5.423 -1.397 0.00 0.00 +0.137 A ATOM 41 N LIG 1 1.711 4.500 -1.175 0.00 0.00 -0.221 NA ATOM 42 C LIG 1 2.105 3.261 -0.843 0.00 0.00 +0.220 A ATOM 43 N LIG 1 3.404 2.937 -0.724 0.00 0.00 -0.198 NA BRANCH 37 44 ATOM 44 N LIG 1 5.728 3.521 -0.836 0.00 0.00 -0.298 N ATOM 45 H LIG 1 6.249 4.282 -0.411 0.00 0.00 +0.154 HD BRANCH 44 53 ATOM 46 C LIG 1 10.171 -0.234 1.043 0.00 0.00 +0.186 A ATOM 47 C LIG 1 9.558 -1.531 0.573 0.00 0.00 +0.294 A ATOM 48 O LIG 1 10.244 -2.552 0.645 0.00 0.00 -0.264 OA ATOM 49 N LIG 1 8.247 -1.512 0.082 0.00 0.00 -0.303 N ATOM 50 C LIG 1 7.579 -0.267 -0.180 0.00 0.00 +0.053 A ATOM 51 C LIG 1 8.197 0.931 0.205 0.00 0.00 +0.004 A ATOM 52 C LIG 1 7.569 2.172 -0.018 0.00 0.00 +0.033 A ATOM 53 C LIG 1 6.309 2.257 -0.618 0.00 0.00 +0.033 A ATOM 54 C LIG 1 5.723 1.068 -1.045 0.00 0.00 +0.025 A ATOM 55 C LIG 1 6.341 -0.173 -0.828 0.00 0.00 +0.028 A ATOM 56 C LIG 1 9.505 0.913 0.851 0.00 0.00 +0.061 A BRANCH 49 57 ATOM 57 C LIG 1 7.609 -2.802 -0.268 0.00 0.00 +0.085 C ATOM 58 C LIG 1 7.640 -3.827 0.875 0.00 0.00 +0.030 C ATOM 59 C LIG 1 8.183 -3.388 -1.559 0.00 0.00 +0.030 C ENDBRANCH 49 57 BRANCH 46 60 ATOM 60 O LIG 1 11.417 -0.357 1.634 0.00 0.00 -0.477 OA BRANCH 60 61 ATOM 61 C LIG 1 12.158 0.810 1.955 0.00 0.00 +0.324 C BRANCH 61 65 ATOM 62 C LIG 1 13.709 1.120 -1.497 0.00 0.00 +0.128 C ATOM 63 N LIG 1 13.229 0.642 -0.227 0.00 0.00 -0.316 N ATOM 64 H LIG 1 12.935 -0.328 -0.152 0.00 0.00 +0.148 HD ATOM 65 C LIG 1 12.743 1.511 0.729 0.00 0.00 +0.250 C ATOM 66 O LIG 1 12.793 2.734 0.634 0.00 0.00 -0.272 OA ENDBRANCH 61 65 ENDBRANCH 60 61 ENDBRANCH 46 60 ENDBRANCH 44 53 ENDBRANCH 37 44 ENDBRANCH 1 42 TORSDOF 10