REMARK Name = BDB037953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.177 -0.245 -1.627 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.482 0.285 -0.299 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.197 0.573 0.476 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.696 1.587 -0.270 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.627 1.393 -1.797 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.156 -0.009 -2.178 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.564 -0.499 -2.784 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.401 -0.642 -4.154 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.713 -0.788 -5.254 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.106 -0.648 -4.607 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.033 -0.518 -3.804 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.252 -0.380 -2.488 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.494 -0.375 -1.969 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.875 -0.517 -2.241 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.501 0.023 -2.826 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.912 0.146 2.317 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.057 -0.433 3.422 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.503 -0.469 4.571 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.782 -0.891 3.091 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.966 -1.471 4.146 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.268 -0.806 1.766 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.064 -0.248 0.761 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.579 -0.153 -0.556 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.291 -0.588 -0.897 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.518 -1.168 0.111 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.992 -1.268 1.425 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.410 0.226 1.075 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.175 0.551 2.707 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 11.999 1.282 1.815 0.00 0.00 +0.325 C BRANCH 29 32 ATOM 30 C LIG 1 14.382 0.438 -1.080 0.00 0.00 +0.131 C ATOM 31 N LIG 1 13.611 1.190 -0.100 0.00 0.00 -0.305 N ATOM 32 C LIG 1 12.716 0.483 0.710 0.00 0.00 +0.253 C ATOM 33 O LIG 1 12.487 -0.715 0.528 0.00 0.00 -0.272 OA ATOM 34 C LIG 1 14.106 2.522 0.212 0.00 0.00 +0.131 C ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -2.132 1.611 0.306 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -2.833 0.324 0.206 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 -3.516 -0.013 1.474 0.00 0.00 +0.103 C ATOM 38 C LIG 1 -4.591 -1.116 1.342 0.00 0.00 +0.120 C ATOM 39 N LIG 1 -5.655 -0.708 0.402 0.00 0.00 -0.327 N ATOM 40 C LIG 1 -5.274 0.317 -0.587 0.00 0.00 +0.120 C ATOM 41 C LIG 1 -3.768 0.232 -0.936 0.00 0.00 +0.103 C BRANCH 39 42 ATOM 42 C LIG 1 -6.982 -1.037 0.638 0.00 0.00 +0.031 A ATOM 43 C LIG 1 -8.038 -0.271 0.111 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -9.342 -0.642 0.392 0.00 0.00 +0.051 A ATOM 45 C LIG 1 -10.604 -0.030 -0.014 0.00 0.00 +0.255 C ATOM 46 N LIG 1 -11.602 -0.769 0.557 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -11.099 -1.835 1.253 0.00 0.00 +0.254 C ATOM 48 O LIG 1 -11.695 -2.731 1.818 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -10.693 0.953 -0.724 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 -9.643 -1.742 1.165 0.00 0.00 +0.050 A ATOM 51 C LIG 1 -8.657 -2.544 1.685 0.00 0.00 +0.015 A ATOM 52 C LIG 1 -7.329 -2.181 1.411 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 -13.029 -0.528 0.390 0.00 0.00 +0.171 C ATOM 54 C LIG 1 -13.366 0.894 0.834 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -13.107 1.317 1.961 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -13.928 1.721 -0.108 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -14.131 2.662 0.203 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -13.932 1.555 -1.469 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -14.284 2.468 -2.213 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -13.441 0.231 -2.004 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -13.586 -0.886 -0.986 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10