REMARK Name = BDB017322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.753 2.678 2.290 0.00 0.00 -0.325 N ATOM 2 H LIG 1 -0.572 2.739 3.291 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.434 2.282 1.537 0.00 0.00 +0.072 C ATOM 4 C LIG 1 0.384 2.658 0.052 0.00 0.00 +0.027 C ATOM 5 C LIG 1 1.144 1.546 -0.655 0.00 0.00 +0.013 C ATOM 6 C LIG 1 0.868 0.292 0.178 0.00 0.00 +0.013 C ATOM 7 C LIG 1 2.070 -0.597 -0.098 0.00 0.00 +0.111 C ATOM 8 N LIG 1 3.154 0.332 -0.379 0.00 0.00 -0.301 N ATOM 9 C LIG 1 4.501 0.040 -0.459 0.00 0.00 +0.216 C ATOM 10 O LIG 1 5.337 0.915 -0.684 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 2.667 1.680 -0.615 0.00 0.00 +0.111 C ATOM 12 C LIG 1 0.781 0.790 1.628 0.00 0.00 +0.027 C BRANCH 9 13 ATOM 13 C LIG 1 4.885 -1.418 -0.232 0.00 0.00 +0.099 C BRANCH 13 14 ATOM 14 C LIG 1 6.330 -1.714 -0.518 0.00 0.00 -0.002 C ATOM 15 C LIG 1 6.780 -3.134 -0.751 0.00 0.00 +0.004 C ATOM 16 C LIG 1 6.767 -2.154 -1.892 0.00 0.00 +0.004 C ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 1 3 BRANCH 1 19 ATOM 17 C LIG 1 -3.399 0.728 0.806 0.00 0.00 +0.221 A ATOM 18 N LIG 1 -2.179 1.249 1.033 0.00 0.00 -0.198 NA ATOM 19 C LIG 1 -2.007 2.088 2.075 0.00 0.00 +0.143 A ATOM 20 C LIG 1 -3.076 2.429 2.895 0.00 0.00 +0.099 A ATOM 21 CL LIG 1 -2.932 3.492 4.240 0.00 0.00 -0.078 Cl ATOM 22 C LIG 1 -4.284 1.848 2.595 0.00 0.00 +0.137 A ATOM 23 N LIG 1 -4.468 0.998 1.568 0.00 0.00 -0.221 NA BRANCH 17 24 ATOM 24 N LIG 1 -3.476 -0.124 -0.296 0.00 0.00 -0.281 N ATOM 25 H LIG 1 -2.560 -0.142 -0.725 0.00 0.00 +0.155 HD BRANCH 24 30 ATOM 26 C LIG 1 -7.814 -2.152 -1.241 0.00 0.00 +0.172 C ATOM 27 N LIG 1 -6.430 -1.749 -1.271 0.00 0.00 -0.273 N ATOM 28 N LIG 1 -5.624 -2.214 -2.246 0.00 0.00 -0.178 NA ATOM 29 C LIG 1 -4.447 -1.644 -1.969 0.00 0.00 +0.157 A ATOM 30 C LIG 1 -4.500 -0.824 -0.822 0.00 0.00 +0.071 A ATOM 31 C LIG 1 -5.800 -0.915 -0.394 0.00 0.00 +0.131 A ENDBRANCH 24 30 ENDBRANCH 17 24 ENDBRANCH 1 19 TORSDOF 6