REMARK Name = BDB023991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.186 1.687 0.782 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.284 1.958 -0.047 0.00 0.00 +0.023 A ATOM 3 C LIG 1 2.264 2.874 0.355 0.00 0.00 +0.038 A ATOM 4 C LIG 1 2.136 3.557 1.567 0.00 0.00 +0.013 A ATOM 5 C LIG 1 1.057 3.282 2.404 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.092 2.346 2.017 0.00 0.00 +0.010 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -6.899 2.238 1.009 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -5.429 2.526 1.180 0.00 0.00 +0.213 C ATOM 9 N LIG 1 -4.541 1.492 0.913 0.00 0.00 -0.297 N ATOM 10 C LIG 1 -3.117 1.786 1.168 0.00 0.00 +0.146 C ATOM 11 C LIG 1 -2.242 0.768 0.522 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -0.831 0.725 0.351 0.00 0.00 +0.098 A ATOM 13 N LIG 1 -0.480 -0.377 -0.334 0.00 0.00 -0.170 NA ATOM 14 N LIG 1 -1.628 -1.039 -0.574 0.00 0.00 -0.262 N ATOM 15 C LIG 1 -2.714 -0.381 -0.080 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -4.151 -0.743 -0.176 0.00 0.00 +0.074 C ATOM 17 C LIG 1 -4.939 0.069 0.872 0.00 0.00 +0.114 C ATOM 18 O LIG 1 -5.057 3.645 1.534 0.00 0.00 -0.276 OA BRANCH 14 19 ATOM 19 C LIG 1 -1.544 -2.296 -1.292 0.00 0.00 +0.135 C ATOM 20 C LIG 1 -2.112 -3.481 -0.520 0.00 0.00 +0.186 C ATOM 21 O LIG 1 -3.182 -4.021 -1.314 0.00 0.00 -0.378 OA ATOM 22 C LIG 1 -2.889 -3.685 -2.673 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -2.276 -2.305 -2.624 0.00 0.00 +0.057 C ENDBRANCH 14 19 ENDBRANCH 1 12 BRANCH 3 24 ATOM 24 C LIG 1 3.388 3.222 -0.539 0.00 0.00 +0.250 C ATOM 25 N LIG 1 4.235 2.274 -1.062 0.00 0.00 -0.252 N ATOM 26 H LIG 1 4.880 2.644 -1.742 0.00 0.00 +0.158 HD ATOM 27 O LIG 1 3.543 4.403 -0.854 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 4.409 0.995 -0.591 0.00 0.00 +0.203 A ATOM 29 N LIG 1 5.303 0.113 -1.166 0.00 0.00 -0.315 N ATOM 30 C LIG 1 6.131 0.386 -2.315 0.00 0.00 +0.152 C ATOM 31 C LIG 1 5.252 -1.074 -0.471 0.00 0.00 +0.070 A ATOM 32 C LIG 1 4.306 -0.837 0.522 0.00 0.00 +0.091 A ATOM 33 C LIG 1 3.986 -1.853 1.433 0.00 0.00 +0.030 A ATOM 34 C LIG 1 4.635 -3.088 1.320 0.00 0.00 +0.002 A ATOM 35 C LIG 1 5.583 -3.305 0.320 0.00 0.00 +0.002 A ATOM 36 C LIG 1 5.913 -2.302 -0.600 0.00 0.00 +0.028 A ATOM 37 N LIG 1 3.816 0.438 0.438 0.00 0.00 -0.214 NA ENDBRANCH 25 28 ENDBRANCH 3 24 TORSDOF 4