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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 6.937 -2.093 -4.5248 0.2502 -2.122 2.9527 -2.2252 5.1932 0.2373 -0.7628 -0.466 1.5158 0.5208 -2.8322 -1.8451 1.8614 2.8569 -0.0143 -4.0549 -2.6743 -1.1352 -3.4924 -4.7879 -3.9865 4.2489 -4.7687 -4.6513 1.2152 -1.0798 1.2906 5.3521 0.157 7.471 6.409 -0.9529 -0.8532 -0.3766 0.522 1.4234 -0.281 1.5937 -3.5881 3.0596 3.6345 1.9752 1.8677 -4.6576 -3.1746 -3.9494 -2.7823 -5.8511 -4.421 -2.9528 -4.4222 4.2262 4.4769 -5.8198 -4.3783 -3.6708 -5.4219 2.1236 -2.0051 2.2513 -4.9353 8.5008 6.4683 -0.6932 -1.6836 -1.3675 -0.9108 -3.6442 1.0793 6.3165 -1.3699 -1.0324 2.3037 -2.7134 -0.4453 -1.3848 0.9097 -0.4018 -1.1049 -0.0741 1.0095 -0.7139 -0.2389 2.2291 -2.4669 -2.556 3.0712 0.1218 -3.8012 -2.1788 -0.8213 -3.3004 -4.467 2.8228 4.4407 4.1905 -1.569 4.9896 -2.2612 -3.1084 7.0804 -1.059 -2.4105 -2.1985 0.375 -0.8774 -1.3513 -0.0268 0.8158 -0.555 -1.2943 0.3416 -1.7254 2.6459 -0.8102 0.4646 -3.611 -4.4399 -2.1694 -1.2036 -1.2252 0.2486 -3.008 -3.5385 -4.9469 -5.2244 2.2452 5.0024 4.6203 1.186 -2.3673 -4.0357 8.1134 6.7435 7.0957 0.4106 -0.3299 -2.1096 0.8516 -0.8183 0.4668 -0.3819 -0.2161 -0.5983 -1.3812 -0.4252 -1.479 0.7744 -0.88 -0.5773 1.39 -0.7594 -0.0557 0.2481 -0.3271 -0.0642 -2.2459 0.1011 1.7522 1.1116 2.4271 1.4629 0.3048 0.2284 0.6027 0.4109 0.559 -0.5018 -0.739 0.7876 -2.4267 -1.4124 0.6645 -2.2492 1.4891 -2.0288 -0.0906 -0.5732 -1.4671 2.3145 1.6802 -0.2812 -0.4411 -2.5955 -3.0066 -0.0959 -0.7085 2.1188 1.9946 2.1332 1.2057 2.5374 3.4207 1.5613 1.6327 0.3843 0.1902 0.8761 -2.9845 -0.8115 -1.2926 1.0415 1.5307 -0.2261 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967B6300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.2434 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18122894348424793320 10411042 1 18411698828676206838 11297750 10 18115863174240875351 11488393 25 18122342646969509957 11578080 2 17534312790985887173 11607047 141 18048894167441043523 11763715 3 18264229001096766526 12293681 160 17976792339128329661 12788726 201 18122887747065034479 13009979 54 18334303058857089334 13140716 1 18411136948269777973 13540713 4 17972017392193840647 14713325 29 18269275651925751298 14790565 3 17259061793049349198 14955137 171 18410858806024184686 15064981 194 18191601774279320932 15064986 266 18270967813527573550 15200665 1 18197776592092203024 15324884 4 17983542395160024728 15876981 60 18335426721254802004 15927050 60 17263272939442321717 16087824 20 17911507702859806821 16114785 44 17909836435650497545 18393751 57 17545049199788447720 20101258 96 18411980256550215048 21120745 212 18336834100217024468 21133410 32 16516548714305624170 21639891 77 18335138691883554087 21716022 299 17896903125512840796 21796203 349 18048347666252204642 23559900 14 18338783573109148374 283562 15 17907006288853194885 32027 91 18119812662736863235 3418910 222 18336270120221077660 3627633 1 18410858733046540488 4058900 60 17118889449397486360 42626532 9 18340481163407630722 5171179 24 18192142918424966387 563151 97 17545311978360978165 57816373 69 18047203113830494379 613672 6 18195499637140413650 6679774 75 16893702840741657874 6700243 42 17842874112340894262 7808743 9 17694211180821977848 79837 15 17978234850685364466 9896288 288 18050013194455011570 9981440 41 17617671955423690816 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 686.6 12.73 8.78 1.61 21.58 17.69 -0.04 -22.85 1.11 -5.3 3.99 -1.98 -0.78 2.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1481.81 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 47 21 41 63 31 45 85 80 65 13 51 60 67 16 43 68 11 81 33 62 55 29 70 19 38 82 77 79 5 72 76 86 27 64 83 35 66 50 40 78 12 2 52 44 15 24 10 23 7 46 71 56 42 20 32 84 54 9 18 25 49 37 22 74 34 53 14 8 36 75 39 69 28 61 59 48 3 30 17 73 4 58 26 57 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.08 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.27 17 0.27 19 0.06 2 -0.57 20 0.57 21 -0.15 22 0.28 25 0.45 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.2 32 0.08 33 -0.11 34 0.08 35 0.28 4 -0.36 48 0.27 5 -0.66 6 -0.81 61 0.15 62 0.15 63 0.15 64 0.4 65 0.15 66 0.15 7 0.03 8 -0.57 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 5 1 8 31 33 34 rings 5 19 23 24 26 27 rings 5 7 11 15 18 21 rings 6 18 21 28 29 30 32 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings 35 1 1 0 0 0 0 0 1 1