REMARK Name = BDB038041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.378 -1.845 -2.466 0.00 0.00 -0.299 N ATOM 2 C LIG 1 0.743 -0.506 -2.012 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -0.407 0.463 -2.266 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -1.677 0.032 -1.523 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -1.731 -1.480 -1.284 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -1.022 -2.253 -2.391 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.574 -3.410 -2.003 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.291 -4.736 -2.303 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.474 -5.985 -2.265 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 1.997 -5.014 -2.664 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.026 -4.084 -2.721 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.354 -2.823 -2.403 0.00 0.00 +0.220 A ATOM 13 N LIG 1 2.606 -2.473 -2.055 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 4.888 -3.081 -1.571 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.558 -3.742 -1.954 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.612 0.374 0.197 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.861 1.675 0.366 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.487 2.679 0.716 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.491 1.675 0.121 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.759 2.919 0.304 0.00 0.00 +0.152 C ATOM 21 C LIG 1 6.800 0.503 -0.303 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.518 -0.682 -0.491 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.860 -1.847 -0.927 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.481 -1.861 -1.194 0.00 0.00 +0.033 A ATOM 25 C LIG 1 4.774 -0.683 -0.957 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.421 0.488 -0.535 0.00 0.00 +0.028 A ATOM 27 C LIG 1 8.952 -0.720 -0.217 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 10.958 0.438 0.498 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 11.749 -0.738 0.378 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 14.775 1.317 1.432 0.00 0.00 +0.128 C ATOM 31 N LIG 1 13.499 0.878 0.933 0.00 0.00 -0.316 N ATOM 32 H LIG 1 12.711 1.524 0.950 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 13.193 -0.459 0.796 0.00 0.00 +0.250 C ATOM 34 O LIG 1 14.006 -1.364 0.967 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 O LIG 1 -1.721 0.747 -0.278 0.00 0.00 -0.373 OA BRANCH 35 36 ATOM 36 C LIG 1 -2.993 0.700 0.382 0.00 0.00 +0.122 C ATOM 37 C LIG 1 -2.884 -0.183 1.632 0.00 0.00 +0.050 C ATOM 38 C LIG 1 -3.768 0.305 2.780 0.00 0.00 +0.107 C ATOM 39 N LIG 1 -4.975 0.909 2.217 0.00 0.00 -0.329 N ATOM 40 C LIG 1 -4.748 2.149 1.447 0.00 0.00 +0.107 C ATOM 41 C LIG 1 -3.383 2.125 0.760 0.00 0.00 +0.050 C BRANCH 39 42 ATOM 42 C LIG 1 -6.134 0.943 2.993 0.00 0.00 +0.043 A ATOM 43 C LIG 1 -7.405 0.806 2.439 0.00 0.00 +0.070 A ATOM 44 C LIG 1 -7.851 0.555 1.056 0.00 0.00 +0.256 C ATOM 45 N LIG 1 -9.219 0.458 1.090 0.00 0.00 -0.222 N ATOM 46 C LIG 1 -9.707 0.672 2.346 0.00 0.00 +0.255 C ATOM 47 O LIG 1 -10.864 0.699 2.721 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 -7.141 0.471 0.071 0.00 0.00 -0.269 OA ATOM 49 C LIG 1 -8.553 0.860 3.218 0.00 0.00 +0.051 A ATOM 50 C LIG 1 -8.522 1.049 4.586 0.00 0.00 +0.014 A ATOM 51 C LIG 1 -7.268 1.183 5.175 0.00 0.00 +0.003 A ATOM 52 C LIG 1 -6.097 1.129 4.390 0.00 0.00 +0.024 A BRANCH 45 53 ATOM 53 C LIG 1 -10.072 0.348 -0.084 0.00 0.00 +0.171 C ATOM 54 C LIG 1 -10.066 1.683 -0.838 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -9.825 2.768 -0.310 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -10.425 1.621 -2.165 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -10.433 2.501 -2.663 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -10.684 0.503 -2.920 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -10.960 0.593 -4.112 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -10.673 -0.822 -2.192 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -9.701 -0.798 -1.022 0.00 0.00 +0.041 C ENDBRANCH 45 53 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10