REMARK Name = BDB038152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.539 -0.512 -2.313 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.829 0.018 -0.981 0.00 0.00 +0.108 C ATOM 3 C LIG 1 1.140 1.374 -0.790 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.375 1.332 -1.109 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.613 0.660 -2.476 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.113 -0.682 -2.601 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.317 0.986 -4.041 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.909 0.936 -5.363 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.843 1.557 -6.667 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.678 0.373 -5.591 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.884 -0.108 -4.613 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.331 -0.025 -3.351 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.532 0.503 -3.055 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.592 1.527 -3.725 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.761 2.364 -4.275 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 7.258 -0.636 1.780 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.179 0.496 2.161 0.00 0.00 +0.294 A ATOM 18 O LIG 1 8.803 0.402 3.220 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.286 1.597 1.302 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.647 1.589 0.014 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.801 0.523 -0.318 0.00 0.00 +0.004 A ATOM 22 C LIG 1 6.119 0.499 -1.550 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.256 1.529 -2.482 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.153 2.554 -2.180 0.00 0.00 +0.025 A ATOM 25 C LIG 1 7.834 2.587 -0.952 0.00 0.00 +0.028 A ATOM 26 C LIG 1 6.618 -0.593 0.604 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 9.125 2.741 1.726 0.00 0.00 +0.085 C ATOM 28 C LIG 1 10.616 2.406 1.663 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.733 3.303 3.103 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 7.167 -1.656 2.710 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 6.623 -2.905 2.324 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 9.522 -3.489 2.711 0.00 0.00 +0.128 C ATOM 33 N LIG 1 8.752 -4.002 1.602 0.00 0.00 -0.316 N ATOM 34 H LIG 1 9.245 -4.465 0.848 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 7.453 -3.696 1.304 0.00 0.00 +0.250 C ATOM 36 O LIG 1 6.965 -4.091 0.243 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 -1.155 0.670 0.053 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -2.603 0.378 -0.152 0.00 0.00 -0.294 NA ATOM 39 C LIG 1 -3.453 1.610 0.035 0.00 0.00 +0.071 C ATOM 40 C LIG 1 -3.474 2.481 -1.234 0.00 0.00 +0.026 C ATOM 41 C LIG 1 -4.959 1.363 0.385 0.00 0.00 +0.123 C ATOM 42 N LIG 1 -5.069 0.410 1.494 0.00 0.00 -0.326 N ATOM 43 C LIG 1 -4.516 -0.887 1.087 0.00 0.00 +0.123 C ATOM 44 C LIG 1 -2.995 -0.724 0.803 0.00 0.00 +0.071 C ATOM 45 C LIG 1 -2.497 -2.087 0.284 0.00 0.00 +0.026 C BRANCH 42 46 ATOM 46 C LIG 1 -6.315 0.345 2.118 0.00 0.00 +0.043 A ATOM 47 C LIG 1 -7.534 -0.042 1.570 0.00 0.00 +0.070 A ATOM 48 C LIG 1 -7.941 -0.507 0.232 0.00 0.00 +0.256 C ATOM 49 N LIG 1 -9.297 -0.710 0.263 0.00 0.00 -0.222 N ATOM 50 C LIG 1 -9.801 -0.510 1.513 0.00 0.00 +0.255 C ATOM 51 O LIG 1 -10.932 -0.686 1.923 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 -7.211 -0.686 -0.726 0.00 0.00 -0.269 OA ATOM 53 C LIG 1 -8.693 -0.051 2.343 0.00 0.00 +0.051 A ATOM 54 C LIG 1 -8.724 0.306 3.679 0.00 0.00 +0.014 A ATOM 55 C LIG 1 -7.521 0.697 4.253 0.00 0.00 +0.003 A ATOM 56 C LIG 1 -6.343 0.715 3.482 0.00 0.00 +0.024 A BRANCH 49 57 ATOM 57 C LIG 1 -10.023 -1.321 -0.842 0.00 0.00 +0.171 C ATOM 58 C LIG 1 -10.148 -2.829 -0.604 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -9.424 -3.468 0.158 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -11.103 -3.471 -1.361 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -11.181 -4.469 -1.216 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -12.091 -2.901 -2.126 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -12.948 -3.592 -2.669 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -12.029 -1.401 -2.307 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -11.405 -0.724 -1.096 0.00 0.00 +0.041 C ENDBRANCH 49 57 ENDBRANCH 42 46 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11