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NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 96.5448 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.551 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17846212320085119400 10554248 39 8645396648257089731 10721379 63 17313114093771716388 11796584 16 17458345264679754171 11991303 11 17317040235241747093 12107183 9 18198640852089208513 12166972 35 18202290212379656097 12342043 65 17916026746724414534 12422481 6 18202285762862225733 12553582 1 18410567401499473260 12616971 3 18342174527409786927 12623949 98 17845661348204948646 12778500 126 16630530613448163258 12788726 201 18188213109195874160 13150687 139 18043836349791826836 13533116 47 17917996074443160723 13673619 4 17845380960197627606 13692114 37 17838893738362390669 13785724 45 18341060631182461413 14251740 57 18272933812820661238 14528608 73 8502659207800051789 15183329 4 13551186667726249331 15250474 111 17912355726486417839 15420108 30 17695331965369834852 15840311 113 17274826840140469635 17349148 13 18343304794818451197 1813 80 18408037403352619740 18222031 100 18409730655469732229 19301679 30 18410294684056076369 1979834 28 18131070437179778398 20397935 70 18343585157040202379 20567600 234 14907897215318327657 20567600 9 8934455067347501590 20578428 11 17313956362274733300 21344244 78 18343577469101906521 21421861 104 18336538434589681796 21792934 111 18059580162279382721 22033318 11 18126035739999861065 2303208 19 17022901298724264099 23559900 14 18339366386679567902 27425 322 10881695636206029395 3004659 81 18113341907324321255 312425 54 17560798849173099383 3380486 145 17772436107009586876 345986 75 18413106169268886297 34797466 226 15213300893649063621 394071 54 18339919432554884656 44317340 157 8718832011426128321 465052 167 18113333128479856619 5104073 3 17988640740299358515 57816373 69 17346600729301420974 59682541 52 13695860416135439491 7970288 3 18335420123563334826 960060 61 15140680259062538978 9841814 1 18187078481889125216 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 559.15 16.32 3.21 1.83 28.24 2.73 -1 -13.2 -5.99 -3.68 0.93 -2.29 -0.74 0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1229.377 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 303.8 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 18 17 19 10 8 5 2 6 4 13 12 20 11 14 16 15 9 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.34 10 0.1 11 0.17 12 0.51 13 -0.14 14 -0.15 15 0.31 16 -0.15 17 -0.14 18 -0.15 2 -0.34 20 -0.15 21 1.16 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.34 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 6 -0.62 7 0.37 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 4 acceptor 1 5 cation 1 6 acceptor 6 13 17 18 20 22 23 rings 6 19 24 25 26 27 28 rings 6 5 7 8 9 10 11 rings 6 6 10 11 14 15 16 rings 29 0 0 0 0 0 0 0 1 1