REMARK Name = BDB041596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.813 -2.009 -1.289 0.00 0.00 +0.013 A ATOM 2 C LIG 1 1.060 -0.864 -1.082 0.00 0.00 -0.004 A ATOM 3 C LIG 1 -0.411 -0.697 -0.899 0.00 0.00 +0.152 C ATOM 4 N LIG 1 -0.572 0.735 -0.720 0.00 0.00 -0.248 N ATOM 5 C LIG 1 0.648 1.405 -0.777 0.00 0.00 +0.253 C ATOM 6 O LIG 1 0.945 2.580 -0.669 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 1.676 0.382 -1.010 0.00 0.00 +0.043 A ATOM 8 C LIG 1 3.042 0.555 -1.142 0.00 0.00 +0.018 A ATOM 9 C LIG 1 3.824 -0.584 -1.365 0.00 0.00 -0.032 A ATOM 10 C LIG 1 3.199 -1.853 -1.444 0.00 0.00 +0.020 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.826 1.352 -0.517 0.00 0.00 +0.130 A ATOM 12 N LIG 1 -1.884 2.688 -0.381 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.067 3.281 -0.191 0.00 0.00 +0.119 A ATOM 14 C LIG 1 -4.255 2.563 -0.119 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.255 1.167 -0.240 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -2.989 0.583 -0.456 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 -5.576 0.252 -0.145 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -6.997 0.915 -0.093 0.00 0.00 +0.022 C ATOM 19 C LIG 1 -7.048 0.803 -1.636 0.00 0.00 -0.012 C ATOM 20 C LIG 1 -8.399 0.492 -2.247 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -6.060 -0.381 -1.503 0.00 0.00 +0.022 C BRANCH 17 22 ATOM 22 C LIG 1 -5.385 -0.826 0.997 0.00 0.00 +0.144 A ATOM 23 N LIG 1 -5.360 -0.614 2.348 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -5.516 0.631 3.046 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -5.122 -1.828 2.913 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -4.998 -2.734 1.972 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -5.155 -2.102 0.762 0.00 0.00 -0.134 NA ENDBRANCH 17 22 ENDBRANCH 15 17 BRANCH 13 28 ATOM 28 N LIG 1 -3.089 4.675 -0.087 0.00 0.00 -0.343 N ATOM 29 H LIG 1 -3.508 4.964 0.789 0.00 0.00 +0.144 HD ATOM 30 H LIG 1 -3.615 5.074 -0.857 0.00 0.00 +0.144 HD ENDBRANCH 13 28 ENDBRANCH 4 11 BRANCH 1 32 ATOM 31 C LIG 1 2.030 -4.540 -0.207 0.00 0.00 +0.090 C ATOM 32 S LIG 1 1.027 -3.603 -1.393 0.00 0.00 -0.128 S ENDBRANCH 1 32 BRANCH 9 33 ATOM 33 C LIG 1 5.326 -0.464 -1.530 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 6.075 -1.241 -0.530 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 5.939 -0.721 0.842 0.00 0.00 +0.088 C ATOM 36 C LIG 1 6.686 0.602 1.096 0.00 0.00 +0.000 C ATOM 37 C LIG 1 6.553 1.023 2.559 0.00 0.00 +0.009 C ATOM 38 C LIG 1 8.162 0.467 0.704 0.00 0.00 +0.006 C ATOM 39 C LIG 1 8.303 -0.081 -0.713 0.00 0.00 +0.016 C ATOM 40 C LIG 1 7.495 -1.368 -0.893 0.00 0.00 +0.085 C ENDBRANCH 33 34 ENDBRANCH 9 33 TORSDOF 7