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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -3.6068 -2.7283 2.2652 4.3561 1.3759 -2.2836 -0.135 0.0694 1.2184 0.1847 -1.2431 0.3769 -2.0811 -0.6501 1.558 -3.4148 -4.4364 1.2074 2.3045 -2.4865 -4.1433 -5.8281 -5.084 -6.3435 2.8874 3.4141 2.1241 3.813 3.4357 4.3933 5.572 3.9085 0.9276 2.0958 0.3802 -0.6079 -1.548 -1.1304 -2.6612 -4.4969 -0.6594 -1.7137 -3.4147 -3.0988 -4.3891 -6.5017 -5.8468 -4.6706 -5.2641 -6.9049 -7.0045 3.2098 2.9811 3.9316 1.7677 4.8366 -2.9908 3.8778 4.7825 6.1394 6.2483 5.2307 3.1434 3.5804 4.7684 2.137 -3.1689 3.6966 -4.1225 2.4006 0.2857 -2.6971 0.9489 1.7793 1.821 1.1143 -0.5569 -1.1925 -1.4651 -1.2328 0.9187 0.0391 -2.5856 3.2551 -1.7854 -0.11 0.6734 0.8767 0.7806 -0.8637 3.6265 -3.5785 -1.8475 -3.1843 4.5754 4.9366 -5.4746 2.5028 1.2287 1.2944 2.5598 2.1654 0.766 -1.6591 -0.9333 -3.5612 -1.6489 -1.3294 0.0807 -1.1298 0.0399 1.6577 1.891 0.6257 -0.1237 1.6409 0.1712 4.0976 2.7119 -4.5995 -1.5549 -3.5252 5.4978 4.1248 4.0429 5.621 5.4273 -5.6064 -5.8428 -6.084 -0.393 -2.0737 1.6193 1.0179 -0.0545 -0.8839 -0.284 -0.7396 -1.3546 0.5351 -1.5282 -0.4823 -0.8981 -0.5752 -0.0901 -0.3568 0.2971 0.0168 0.472 -2.2468 1.7908 0.1944 2.4675 1.6256 0.2017 -0.475 0.3832 0.57 0.6563 0.1963 -0.6966 1.0885 -2.1237 -1.7015 1.4738 0.6883 -1.5701 -2.5619 -0.0972 -0.1964 -0.2725 -3.0113 -2.6077 2.0577 2.1118 -0.3951 -0.2841 2.4219 3.5166 1.8898 1.765 0.1489 -1.3646 -0.786 0.4404 0.791 -2.9394 0.4912 1.1179 -0.9751 -0.1749 -1.6137 1.8611 0.1104 1.3854 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966DCC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 78.9096 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.157 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17832721428033923179 1100329 8 18341894103945897270 11007060 377 17623293084193536896 11297750 10 17823977827832955789 11763715 3 16410649312042779103 12633257 1 18265635199407564547 12788726 201 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11093867291697282914 5252454 2 18200594825616636129 563151 40 18123765410995341060 563151 97 18122052371974134085 59755656 520 18057614363473528125 6058803 2 18200860872975790119 6679774 75 18040993008268863138 6703917 75 17831880301132414956 79837 15 17688869057311331920 9896288 288 17907308993420297667 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 620.12 11.41 7.07 1.69 9.85 0.97 0.02 -5.88 5.2 -17.4 1.32 2.17 0.29 -3.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1339.71 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 342.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 20 28 18 11 29 6 13 26 23 24 10 4 14 9 19 15 8 16 5 7 22 3 27 21 12 17 2 25 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.57 10 0.22 11 0.3 12 -0.16 13 0.48 14 -0.33 16 0.57 17 0.06 18 -0.15 19 0.57 2 -0.68 20 0.28 25 -0.15 26 0.06 27 -0.15 28 -0.15 29 0.08 3 -0.57 32 0.28 4 -0.36 41 0.27 5 -0.51 52 0.15 55 0.15 56 0.15 57 0.4 6 -0.66 7 0.03 8 0.16 9 0.22 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 17 21 22 23 24 rings 5 7 12 14 15 18 rings 6 15 18 25 27 28 29 rings 6 6 8 11 12 13 14 rings 32 1 1 0 0 0 0 0 1 1