REMARK Name = BDB022693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.180 -0.726 -1.274 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.847 -1.163 -0.637 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.130 -0.783 -0.849 0.00 0.00 +0.223 A ATOM 4 N LIG 1 -1.432 -1.636 0.225 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -2.707 -1.746 0.706 0.00 0.00 +0.168 A ATOM 6 C LIG 1 -2.635 -2.642 1.755 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -1.257 -2.991 1.814 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -3.709 -1.030 0.134 0.00 0.00 -0.175 NA ATOM 9 C LIG 1 -3.365 -0.256 -0.854 0.00 0.00 +0.323 A ATOM 10 N LIG 1 -0.515 -2.375 0.888 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.101 -0.094 -1.375 0.00 0.00 -0.161 NA BRANCH 6 12 ATOM 12 C LIG 1 -3.755 -3.119 2.628 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -3.576 -2.655 4.075 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -3.915 -4.639 2.567 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 O LIG 1 -4.255 0.525 -1.515 0.00 0.00 -0.459 OA BRANCH 15 16 ATOM 16 C LIG 1 -5.641 0.470 -1.115 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -5.884 1.338 0.127 0.00 0.00 +0.060 C ATOM 18 C LIG 1 -6.393 2.726 -0.254 0.00 0.00 +0.087 C ATOM 19 N LIG 1 -7.640 2.703 -1.030 0.00 0.00 -0.305 NA ATOM 20 C LIG 1 -8.816 2.938 -0.197 0.00 0.00 +0.104 C ATOM 21 C LIG 1 -7.810 1.496 -1.850 0.00 0.00 +0.087 C ATOM 22 C LIG 1 -6.473 0.935 -2.315 0.00 0.00 +0.060 C ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.688 0.395 -2.029 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 4.506 0.442 -2.032 0.00 0.00 +0.034 A ATOM 25 C LIG 1 3.177 0.702 -1.691 0.00 0.00 +0.028 A ATOM 26 C LIG 1 2.121 0.125 -2.419 0.00 0.00 -0.029 A ATOM 27 C LIG 1 2.413 -0.733 -3.487 0.00 0.00 +0.005 A ATOM 28 C LIG 1 3.736 -0.997 -3.833 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.776 -0.411 -3.110 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 5.635 1.835 -0.265 0.00 0.00 +0.238 C ATOM 31 N LIG 1 5.617 0.983 -1.357 0.00 0.00 -0.284 N ATOM 32 H LIG 1 6.534 0.700 -1.710 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 4.630 2.287 0.291 0.00 0.00 -0.273 OA BRANCH 30 36 ATOM 34 C LIG 1 8.646 0.337 -0.458 0.00 0.00 +0.239 C ATOM 35 N LIG 1 7.995 1.072 0.495 0.00 0.00 -0.286 N ATOM 36 C LIG 1 7.084 2.204 0.200 0.00 0.00 +0.164 C ATOM 37 C LIG 1 7.290 2.597 1.675 0.00 0.00 +0.051 C ATOM 38 C LIG 1 8.537 1.710 1.690 0.00 0.00 +0.111 C ATOM 39 O LIG 1 8.308 0.344 -1.640 0.00 0.00 -0.271 OA BRANCH 34 41 ATOM 40 C LIG 1 9.835 -1.198 1.098 0.00 0.00 +0.013 C ATOM 41 C LIG 1 9.809 -0.475 -0.028 0.00 0.00 +0.060 C ENDBRANCH 34 41 ENDBRANCH 30 36 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9