REMARK Name = BDB045640 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.286 1.831 -0.815 0.00 0.00 +0.035 A ATOM 2 C LIG 1 2.281 1.191 -0.082 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.957 1.643 -0.133 0.00 0.00 +0.011 A ATOM 4 C LIG 1 0.605 2.745 -0.923 0.00 0.00 -0.010 A ATOM 5 C LIG 1 1.618 3.383 -1.652 0.00 0.00 +0.011 A ATOM 6 C LIG 1 2.944 2.931 -1.600 0.00 0.00 +0.024 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 6.882 1.057 -1.029 0.00 0.00 -0.251 N ATOM 8 H LIG 1 7.696 1.427 -1.497 0.00 0.00 +0.158 HD ATOM 9 C LIG 1 5.736 1.752 -1.307 0.00 0.00 +0.309 C ATOM 10 N LIG 1 4.588 1.312 -0.707 0.00 0.00 -0.269 N ATOM 11 H LIG 1 4.707 0.501 -0.106 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 5.833 2.713 -2.069 0.00 0.00 -0.252 OA BRANCH 7 16 ATOM 13 C LIG 1 8.019 -1.708 0.864 0.00 0.00 +0.139 A ATOM 14 O LIG 1 6.690 -1.699 1.145 0.00 0.00 -0.358 OA ATOM 15 N LIG 1 6.085 -0.656 0.471 0.00 0.00 -0.063 NA ATOM 16 C LIG 1 7.056 -0.043 -0.217 0.00 0.00 +0.169 A ATOM 17 C LIG 1 8.300 -0.678 -0.001 0.00 0.00 +0.091 A BRANCH 13 18 ATOM 18 C LIG 1 8.831 -2.766 1.511 0.00 0.00 +0.077 C BRANCH 18 19 ATOM 19 C LIG 1 9.589 -2.260 2.740 0.00 0.00 +0.007 C BRANCH 19 21 ATOM 20 C LIG 1 9.461 -1.504 5.143 0.00 0.00 +0.004 C ATOM 21 C LIG 1 8.666 -1.932 3.918 0.00 0.00 -0.003 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 4 22 ATOM 22 C LIG 1 -0.772 3.245 -0.990 0.00 0.00 +0.041 A ATOM 23 S LIG 1 -2.123 2.191 -1.019 0.00 0.00 -0.052 S ATOM 24 C LIG 1 -3.212 3.519 -1.138 0.00 0.00 +0.164 A ATOM 25 N LIG 1 -2.607 4.689 -1.148 0.00 0.00 -0.232 NA ATOM 26 C LIG 1 -1.237 4.542 -1.070 0.00 0.00 +0.129 A BRANCH 24 27 ATOM 27 N LIG 1 -4.557 3.468 -1.211 0.00 0.00 -0.279 N ATOM 28 H LIG 1 -5.014 4.372 -1.254 0.00 0.00 +0.155 HD BRANCH 27 29 ATOM 29 C LIG 1 -5.527 2.475 -1.220 0.00 0.00 +0.130 A ATOM 30 N LIG 1 -6.782 2.957 -1.264 0.00 0.00 -0.217 NA ATOM 31 C LIG 1 -7.792 2.074 -1.296 0.00 0.00 +0.130 A ATOM 32 C LIG 1 -9.185 2.620 -1.333 0.00 0.00 +0.088 C ATOM 33 N LIG 1 -7.646 0.743 -1.254 0.00 0.00 -0.218 NA ATOM 34 C LIG 1 -6.396 0.262 -1.190 0.00 0.00 +0.127 A ATOM 35 C LIG 1 -5.303 1.116 -1.190 0.00 0.00 +0.087 A BRANCH 34 36 ATOM 36 N LIG 1 -6.183 -1.134 -1.155 0.00 0.00 -0.313 N ATOM 37 C LIG 1 -7.403 -1.914 -1.459 0.00 0.00 +0.122 C ATOM 38 C LIG 1 -7.090 -3.429 -1.470 0.00 0.00 +0.103 C ATOM 39 N LIG 1 -6.433 -3.949 -0.248 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 -7.361 -4.001 0.880 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -5.255 -3.107 0.053 0.00 0.00 +0.103 C ATOM 42 C LIG 1 -5.513 -1.580 0.087 0.00 0.00 +0.122 C ENDBRANCH 34 36 ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 4 22 TORSDOF 9