REMARK Name = BDB038148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.777 0.092 -1.711 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.296 -0.777 -0.627 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.111 -1.334 -0.943 0.00 0.00 +0.103 C ATOM 4 N LIG 1 1.148 -0.304 -1.202 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.554 0.894 -1.852 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.753 0.612 -2.626 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.677 1.355 -0.022 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.989 2.494 -0.747 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.255 3.591 -0.368 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.165 2.749 -1.814 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.111 1.979 -2.152 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.850 0.907 -1.391 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.612 0.582 -0.330 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.393 0.931 1.116 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -4.892 0.103 1.439 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -11.070 -0.425 -0.812 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -11.725 -0.475 0.542 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -12.925 -0.754 0.613 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -10.930 -0.194 1.650 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -11.549 -0.217 2.966 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -9.536 0.092 1.525 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.947 0.096 0.251 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.579 0.376 0.098 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.782 0.684 1.205 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -7.366 0.647 2.474 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -8.727 0.364 2.635 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.759 -0.190 -0.926 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -11.819 -0.716 -1.940 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -12.783 0.298 -2.229 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -15.942 -1.725 -1.651 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -14.733 -0.962 -1.498 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -14.177 -1.087 -0.648 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -14.124 -0.344 -2.570 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -14.620 -0.281 -3.692 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 C LIG 1 1.882 0.042 0.026 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 3.077 0.999 -0.191 0.00 0.00 +0.006 C ATOM 37 C LIG 1 3.694 1.362 1.170 0.00 0.00 +0.024 C ATOM 38 C LIG 1 5.128 1.862 1.027 0.00 0.00 +0.105 C ATOM 39 N LIG 1 5.977 0.819 0.440 0.00 0.00 -0.329 N ATOM 40 C LIG 1 5.336 -0.178 -0.431 0.00 0.00 +0.105 C ATOM 41 C LIG 1 4.136 0.432 -1.155 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 7.346 0.799 0.666 0.00 0.00 +0.050 A ATOM 43 C LIG 1 8.118 -0.351 0.456 0.00 0.00 +0.157 A ATOM 44 N LIG 1 9.496 -0.411 0.676 0.00 0.00 -0.133 N ATOM 45 O LIG 1 10.098 -1.524 0.448 0.00 0.00 -0.164 OA ATOM 46 C LIG 1 10.144 0.728 1.128 0.00 0.00 +0.146 A ATOM 47 C LIG 1 9.417 1.903 1.348 0.00 0.00 +0.036 A ATOM 48 C LIG 1 8.040 1.926 1.120 0.00 0.00 +0.027 A BRANCH 46 49 ATOM 49 C LIG 1 11.608 0.713 1.361 0.00 0.00 +0.265 C ATOM 50 N LIG 1 12.256 -0.493 1.234 0.00 0.00 -0.299 N ATOM 51 H LIG 1 11.669 -1.250 0.856 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 12.183 1.754 1.663 0.00 0.00 -0.268 OA BRANCH 50 53 ATOM 53 C LIG 1 13.698 -0.580 1.076 0.00 0.00 +0.160 C ATOM 54 C LIG 1 14.012 -0.748 -0.417 0.00 0.00 +0.240 C ATOM 55 O LIG 1 13.880 0.159 -1.239 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 14.334 -2.017 -0.840 0.00 0.00 -0.255 N ATOM 57 H LIG 1 14.497 -2.116 -1.832 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 14.256 -3.187 -0.130 0.00 0.00 +0.219 C ATOM 59 O LIG 1 14.430 -4.271 -0.680 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 13.889 -3.074 1.329 0.00 0.00 +0.098 C ATOM 61 C LIG 1 14.291 -1.722 1.896 0.00 0.00 +0.041 C ENDBRANCH 50 53 ENDBRANCH 46 49 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11