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62 4.6485 -7.8052 3.7039 5.691 0.4729 5.359 0.3812 -4.241 6.4612 4.3944 7.2238 5.1275 6.2911 3.7295 2.4239 4.3279 1.6971 2.2857 3.601 1.5307 -0.1218 -1.5549 -1.9452 -2.4653 -3.3298 -3.7975 -1.0219 -4.8351 -3.7429 -1.4629 -2.8252 -5.291 -5.3863 -6.2934 -6.3888 -6.8424 6.0561 7.163 3.9299 3.6106 8.0107 7.7173 5.5101 4.43 6.8476 5.9038 1.9719 5.3512 4.0752 -0.2057 0.6913 1.1554 2.1635 -2.1534 0.0497 -4.8047 -0.7467 -3.1782 -4.8743 -5.0445 -6.6469 -6.8166 2.2844 3.7513 3.0691 2.9192 -0.2715 1.1103 -0.2618 -1.4012 0.3114 0.2536 -0.4301 -0.4896 -1.3081 1.2322 0.9012 0.7556 0.0712 -0.4166 -0.0744 -1.3075 -0.4052 -0.7978 -2.1285 0.2325 -2.3921 -0.1235 -3.1874 0.8799 -3.7213 -4.5073 -4.7742 1.3748 1.3586 2.3442 2.3278 2.8208 -0.4101 0.9684 -0.4795 0.8705 -1.0464 0.2954 0.2323 -1.1481 -1.7677 -2.1239 1.321 1.0078 -0.4456 -0.6031 -0.7672 -2.1907 -1.669 1.2718 -3.0098 -3.9568 -5.323 -5.8011 1.0138 0.9848 2.7281 2.699 -0.0741 -0.3597 -0.8388 0.7028 -1.1476 -1.1013 1.2019 -0.2535 -0.4888 -1.8522 -1.5818 -2.964 -2.4114 1.0046 0.6798 2.1598 1.5333 2.7001 3.0133 3.6322 -0.0837 -0.1432 -0.1671 -0.1727 -0.2236 -0.2277 -0.1371 -0.2619 -0.2484 -0.1629 -0.2186 -1.4855 0.9286 -1.5184 0.8955 -0.328 0.2281 0.0342 -1.185 -2.3033 -1.1331 -2.2407 -3.6965 -3.4935 -3.2357 -1.7888 -0.2121 2.4206 3.918 1.959 4.0824 3.1044 4.4503 -0.1539 -0.0939 -0.2919 -0.1396 -0.239 -2.423 1.891 -2.4708 1.8221 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0036D39200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.7631 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.798 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 17096355155811542107 10674148 151 17968104114747310964 11796584 16 18271811246409982710 1200032 147 18115598036871157681 12107183 9 18191001465903663874 13726171 33 18269276939915118817 13782708 43 17488467558012107038 14294032 229 18342173411030026131 15183329 4 18272375230896446020 15230672 131 18409451350101242590 15320295 40 12751232550099288524 15328829 1 17604425344660051943 15392192 104 15647351727534394665 15406563 190 18194683893770522866 15419008 42 18131358505363747246 19053607 189 17976812100489740057 19304144 158 17912637210222036832 21033650 10 18189622807482700626 21315764 119 18341339929022027718 21458453 9 12324236213104377690 21772528 278 16588031229312796650 21814621 53 18200594808604747296 23559900 14 18202285809916825502 38570 142 17967822630220654336 4015057 19 16702305671604861835 4058900 60 18268996389183960521 4144715 1 18267308822880724512 4408954 87 7997673269834564184 59682541 52 16415473822735748261 6009941 240 18272094907350636334 6058803 2 17972007452970254674 6086070 43 15913321437918278652 6523845 18 18200610141865126947 6697151 62 16056881338689832722 6698420 124 18059590061735901425 9849439 229 18338509756375507565 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 704.89 19.44 4.67 2.63 2.79 4.13 1.49 -17.17 -9.13 8.57 -0.73 -5.37 0.25 1.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1540.658 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 387.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 39 26 13 38 7 35 31 42 3 19 36 32 10 21 46 47 28 8 43 29 34 20 6 5 16 45 27 15 14 11 22 33 17 44 12 18 37 41 4 25 23 30 9 24 40 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 1.45 10 0.36 14 -0.01 15 -0.15 16 -0.15 17 0.12 18 -0.14 19 -0.15 2 -0.19 20 0.14 21 0.54 22 0.09 24 -0.15 25 0.31 26 0.31 27 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.19 4 -0.65 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.85 60 0.15 61 0.15 62 0.15 7 -0.55 8 -0.62 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 6 14 15 16 17 18 19 rings 6 23 25 27 29 30 31 rings 6 28 32 33 34 35 36 rings 6 6 9 10 11 12 13 rings 6 8 22 23 24 25 26 rings 36 0 0 0 0 0 0 0 1 2