REMARK Name = BDB049443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -5.794 1.240 3.065 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 -4.770 0.599 2.826 0.00 0.00 +0.220 C ATOM 3 N LIG 1 -3.894 0.881 1.773 0.00 0.00 -0.264 N ATOM 4 C LIG 1 -2.770 0.021 1.476 0.00 0.00 +0.082 A ATOM 5 C LIG 1 -2.786 -1.279 2.028 0.00 0.00 -0.020 A ATOM 6 C LIG 1 -1.784 -2.213 1.720 0.00 0.00 +0.029 A ATOM 7 C LIG 1 -0.720 -1.877 0.887 0.00 0.00 +0.036 A ATOM 8 N LIG 1 0.278 -2.854 0.649 0.00 0.00 -0.299 N ATOM 9 H LIG 1 -0.118 -3.752 0.355 0.00 0.00 +0.154 HD ATOM 10 C LIG 1 1.537 -2.634 0.096 0.00 0.00 +0.130 A ATOM 11 N LIG 1 2.039 -3.582 -0.817 0.00 0.00 -0.199 N ATOM 12 C LIG 1 3.291 -3.408 -1.418 0.00 0.00 +0.178 A ATOM 13 N LIG 1 4.040 -2.275 -1.230 0.00 0.00 -0.211 NA ATOM 14 C LIG 1 3.575 -1.368 -0.405 0.00 0.00 +0.127 A ATOM 15 N LIG 1 4.207 -0.137 -0.298 0.00 0.00 -0.307 N ATOM 16 C LIG 1 3.443 1.058 0.081 0.00 0.00 +0.138 C ATOM 17 C LIG 1 3.903 2.158 -0.871 0.00 0.00 +0.138 C ATOM 18 C LIG 1 5.377 1.808 -1.007 0.00 0.00 +0.058 C ATOM 19 O LIG 1 3.708 3.468 -0.352 0.00 0.00 -0.371 OA ATOM 20 C LIG 1 2.342 3.902 -0.396 0.00 0.00 +0.187 C ATOM 21 C LIG 1 1.614 3.465 0.843 0.00 0.00 -0.000 C ATOM 22 C LIG 1 0.467 2.763 0.921 0.00 0.00 +0.011 C ATOM 23 C LIG 1 -0.367 2.267 -0.228 0.00 0.00 +0.256 C ATOM 24 O LIG 1 -1.585 1.686 0.245 0.00 0.00 -0.486 OA ATOM 25 C LIG 1 5.335 0.279 -1.169 0.00 0.00 +0.103 C ATOM 26 C LIG 1 3.489 -4.535 -2.183 0.00 0.00 +0.105 A ATOM 27 CL LIG 1 4.820 -4.926 -3.155 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 2.332 -5.311 -2.022 0.00 0.00 +0.157 A ATOM 29 N LIG 1 1.435 -4.743 -1.212 0.00 0.00 -0.170 NA ATOM 30 C LIG 1 2.336 -1.604 0.413 0.00 0.00 +0.087 A ATOM 31 C LIG 1 -0.675 -0.569 0.378 0.00 0.00 +0.070 A ATOM 32 C LIG 1 -3.922 -1.705 2.914 0.00 0.00 +0.046 C ATOM 33 C LIG 1 -1.662 0.388 0.675 0.00 0.00 +0.144 A ATOM 34 C LIG 1 -4.364 -0.524 3.743 0.00 0.00 +0.101 C ENDROOT BRANCH 3 35 ATOM 35 C LIG 1 -4.320 1.932 0.843 0.00 0.00 +0.149 C BRANCH 35 36 ATOM 36 C LIG 1 -4.974 1.379 -0.409 0.00 0.00 -0.030 A ATOM 37 C LIG 1 -4.314 1.405 -1.644 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -4.921 0.883 -2.788 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.199 0.332 -2.711 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.870 0.304 -1.491 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.262 0.823 -0.347 0.00 0.00 +0.005 A ENDBRANCH 35 36 ENDBRANCH 3 35 BRANCH 25 42 ATOM 42 C LIG 1 6.659 -0.372 -0.747 0.00 0.00 +0.178 C BRANCH 42 43 ATOM 43 O LIG 1 6.784 -1.699 -1.253 0.00 0.00 -0.393 OA ATOM 44 H LIG 1 5.892 -2.109 -1.206 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 25 42 TORSDOF 4