REMARK Name = BDB038692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.651 -0.925 0.135 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.486 -0.205 0.428 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.273 -0.587 -0.134 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.204 -1.639 -0.967 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -2.303 -2.376 -1.260 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -3.533 -2.038 -0.703 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.090 0.129 0.151 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.165 -0.164 -0.389 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.534 -1.000 -1.190 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.106 0.800 0.197 0.00 0.00 +0.045 A ATOM 11 C LIG 1 1.399 1.631 1.053 0.00 0.00 +0.018 A ATOM 12 C LIG 1 2.056 2.629 1.732 0.00 0.00 +0.129 A ATOM 13 C LIG 1 3.429 2.797 1.550 0.00 0.00 +0.043 A ATOM 14 C LIG 1 4.148 1.954 0.672 0.00 0.00 -0.030 A ATOM 15 F LIG 1 1.385 3.435 2.564 0.00 0.00 -0.205 F ATOM 16 C LIG 1 3.470 0.930 -0.010 0.00 0.00 +0.018 A ATOM 17 C LIG 1 -0.035 1.248 1.074 0.00 0.00 +0.154 C BRANCH 14 18 ATOM 18 C LIG 1 5.639 2.121 0.499 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 N LIG 1 6.354 1.208 1.390 0.00 0.00 -0.305 NA ATOM 20 H LIG 1 6.059 1.392 2.350 0.00 0.00 +0.123 HD BRANCH 19 21 ATOM 21 C LIG 1 7.813 1.384 1.297 0.00 0.00 +0.111 C ATOM 22 C LIG 1 8.552 0.415 2.221 0.00 0.00 +0.159 C ATOM 23 C LIG 1 9.950 0.385 1.619 0.00 0.00 +0.192 C ATOM 24 O LIG 1 9.836 0.751 0.228 0.00 0.00 -0.376 OA ATOM 25 C LIG 1 8.456 1.032 -0.045 0.00 0.00 +0.181 C BRANCH 22 26 ATOM 26 O LIG 1 7.951 -0.884 2.160 0.00 0.00 -0.388 OA ATOM 27 H LIG 1 7.028 -0.734 1.869 0.00 0.00 +0.210 HD ENDBRANCH 22 26 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 3 7 BRANCH 1 29 ATOM 28 C LIG 1 -6.098 -0.261 -0.121 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -4.960 -0.513 0.686 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -5.098 -0.382 2.083 0.00 0.00 +0.010 A ATOM 31 C LIG 1 -6.316 -0.021 2.668 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -7.433 0.210 1.867 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -7.323 0.085 0.480 0.00 0.00 +0.031 A BRANCH 28 36 ATOM 34 C LIG 1 -4.499 1.488 -2.211 0.00 0.00 +0.152 C ATOM 35 N LIG 1 -5.364 0.369 -2.471 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -6.087 -0.385 -1.580 0.00 0.00 +0.164 A ATOM 37 N LIG 1 -6.804 -1.254 -2.269 0.00 0.00 -0.129 NA ATOM 38 N LIG 1 -6.516 -1.099 -3.603 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -5.649 -0.122 -3.709 0.00 0.00 +0.225 A ENDBRANCH 28 36 BRANCH 32 40 ATOM 40 C LIG 1 -8.685 0.574 2.463 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -9.690 0.882 2.955 0.00 0.00 -0.191 NA ENDBRANCH 32 40 ENDBRANCH 1 29 BRANCH 5 42 ATOM 42 C LIG 1 -2.109 -3.538 -2.213 0.00 0.00 +0.038 C ATOM 43 C LIG 1 -3.151 -3.893 -3.248 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.898 -4.820 -2.092 0.00 0.00 +0.010 C ENDBRANCH 5 42 TORSDOF 9