PC-Compounds ::= { { id { id cid 60414291 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 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 }, element { o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 27, 27, 27, 28, 28, 29, 29, 29 }, aid2 { 12, 24, 27, 25, 28, 26, 29, 9, 11, 12, 7, 8, 9, 30, 8, 31, 32, 33, 34, 10, 35, 36, 37, 38, 13, 39, 40, 14, 15, 16, 17, 41, 18, 42, 19, 43, 20, 44, 21, 45, 21, 46, 22, 23, 47, 24, 48, 26, 49, 25, 26, 28, 50, 51, 52, 53, 54, 55, 56 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 6, bottom 10, below 35, parity any, type tetrahedral }, planar { left 14, ltop 12, lbottom 41, right 17, rtop 44, rbottom 20, parity opposite, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 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 }, conformers { { x { { 17412, 10, -4 }, { -55664, 10, -4 }, { -61513, 10, -4 }, { -41058, 10, -4 }, { 25477, 10, -4 }, { 26142, 10, -4 }, { 14984, 10, -4 }, { 19943, 10, -4 }, { 23489, 10, -4 }, { 32237, 10, -4 }, { 38837, 10, -4 }, { 15609, 10, -4 }, { 47606, 10, -4 }, { 2113, 10, -4 }, { 41968, 10, -4 }, { 61387, 10, -4 }, { -8992, 10, -4 }, { 50111, 10, -4 }, { 69533, 10, -4 }, { -22649, 10, -4 }, { 63894, 10, -4 }, { -32944, 10, -4 }, { -25425, 10, -4 }, { -4602, 10, -3 }, { -48839, 10, -4 }, { -38519, 10, -4 }, { -67746, 10, -4 }, { -71475, 10, -4 }, { -29897, 10, -4 }, { 36289, 10, -4 }, { 5187, 10, -4 }, { 17486, 10, -4 }, { 25731, 10, -4 }, { 13467, 10, -4 }, { 13221, 10, -4 }, { 42889, 10, -4 }, { 30707, 10, -4 }, { 29867, 10, -4 }, { 43646, 10, -4 }, { 37971, 10, -4 }, { 1523, 10, -4 }, { 31371, 10, -4 }, { 65904, 10, -4 }, { -7994, 10, -4 }, { 4573, 10, -3 }, { 80264, 10, -4 }, { 70234, 10, -4 }, { -30865, 10, -4 }, { -17264, 10, -4 }, { -7561, 10, -3 }, { -66317, 10, -4 }, { -72489, 10, -4 }, { -80986, 10, -4 }, { -33738, 10, -4 }, { -25289, 10, -4 }, { -22671, 10, -4 } }, y { { 17185, 10, -4 }, { 20754, 10, -4 }, { -2337, 10, -4 }, { -18436, 10, -4 }, { -2997, 10, -4 }, { -27391, 10, -4 }, { -32588, 10, -4 }, { -40721, 10, -4 }, { -15666, 10, -4 }, { -16215, 10, -4 }, { -845, 10, -4 }, { 669, 10, -3 }, { 6736, 10, -4 }, { 3597, 10, -4 }, { 15929, 10, -4 }, { 4588, 10, -4 }, { 8452, 10, -4 }, { 22973, 10, -4 }, { 11633, 10, -4 }, { 588, 10, -3 }, { 20826, 10, -4 }, { 1439, 10, -3 }, { -5081, 10, -4 }, { 11928, 10, -4 }, { 798, 10, -4 }, { -7628, 10, -4 }, { 1934, 10, -3 }, { 4696, 10, -4 }, { -2649, 10, -3 }, { -28109, 10, -4 }, { -28052, 10, -4 }, { -35957, 10, -4 }, { -49609, 10, -4 }, { -4164, 10, -3 }, { -16728, 10, -4 }, { -17015, 10, -4 }, { -7557, 10, -4 }, { -25126, 10, -4 }, { -10136, 10, -4 }, { 5222, 10, -4 }, { -1648, 10, -4 }, { 1806, 10, -3 }, { -2539, 10, -4 }, { 14362, 10, -4 }, { 30133, 10, -4 }, { 9962, 10, -4 }, { 26312, 10, -4 }, { 23016, 10, -4 }, { -11644, 10, -4 }, { 24832, 10, -4 }, { 23994, 10, -4 }, { -65, 10, -4 }, { 3632, 10, -4 }, { -34522, 10, -4 }, { -31308, 10, -4 }, { -20874, 10, -4 } }, z { { 14599, 10, -4 }, { 8477, 10, -4 }, { -776, 10, -3 }, { -15631, 10, -4 }, { 6364, 10, -4 }, { 8704, 10, -4 }, { 17289, 10, -4 }, { 5693, 10, -4 }, { -651, 10, -4 }, { -12834, 10, -4 }, { 1177, 10, -3 }, { 8407, 10, -4 }, { 2227, 10, -4 }, { 2829, 10, -4 }, { -6619, 10, -4 }, { 2207, 10, -4 }, { 8822, 10, -4 }, { -15485, 10, -4 }, { -6659, 10, -4 }, { 4524, 10, -4 }, { -15505, 10, -4 }, { 8554, 10, -4 }, { -3651, 10, -4 }, { 4364, 10, -4 }, { -3597, 10, -4 }, { -7734, 10, -4 }, { 955, 10, -4 }, { -286, 10, -4 }, { -19372, 10, -4 }, { 12377, 10, -4 }, { 16433, 10, -4 }, { 27274, 10, -4 }, { 7893, 10, -4 }, { -2939, 10, -4 }, { -4122, 10, -4 }, { -10451, 10, -4 }, { -19358, 10, -4 }, { -18774, 10, -4 }, { 14824, 10, -4 }, { 20875, 10, -4 }, { -6606, 10, -4 }, { -7111, 10, -4 }, { 9056, 10, -4 }, { 17902, 10, -4 }, { -22379, 10, -4 }, { -6674, 10, -4 }, { -22408, 10, -4 }, { 14849, 10, -4 }, { -6397, 10, -4 }, { 6225, 10, -4 }, { -8876, 10, -4 }, { 9545, 10, -4 }, { -5595, 10, -4 }, { -2575, 10, -3 }, { -1068, 10, -3 }, { -25394, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0399D9530000000C" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1076873, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35571, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 12973607763552732164", "10090160 65 18260266348252586320", "10554248 39 18125709098972608605", "10595046 47 18410293567391167593", "10906281 52 18114192933872602496", "11135926 11 18337658759380950638", "11719270 70 18408037395342888890", "12107183 9 17549544011975131849", "12788726 201 17632016338975278337", "13150687 139 18334307474690052758", "13631057 29 18268988864069428655", "14118638 360 18343301427891450849", "14190465 44 18047185535114153960", "144659 39 17095532832877742874", "14840074 17 17749389308150769820", "15183329 4 18201725054475895313", "15250474 111 18199729432708841287", "15276724 80 18041839502841403869", "15537594 2 18272932739157964875", "16993438 75 18043539523357892506", "17138139 8 18127678534403439454", "17980427 23 16588877917880402086", "18335252 98 18259993691260622075", "18608769 82 18263088867790384563", "18681886 176 16988554736366791336", "19319366 153 18408884010131796154", "20511986 3 18342444924848371309", "20721686 124 17821725005854172618", "21033648 144 17459466830949076324", "21033648 29 14852168511557209476", "21049683 118 18190725622552088776", "21054139 6 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"Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1216826, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3141, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 12, 30, 45, 68, 3, 84, 46, 64, 67, 26, 62, 78, 79, 17, 59, 2, 54, 15, 21, 7, 63, 40, 49, 25, 42, 80, 29, 52, 47, 34, 83, 19, 55, 24, 22, 37, 57, 1, 41, 14, 53, 86, 36, 31, 85, 33, 50, 28, 18, 23, 58, 13, 51, 77, 73, 11, 20, 27, 44, 76, 72, 4, 82, 32, 60, 75, 39, 70, 10, 65, 43, 71, 6, 35, 74, 81, 5, 69, 61, 48, 56, 8, 16, 38, 66, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, 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acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 13 15 16 18 19 21 rings", "6 2 3 24 25 27 28 rings", "6 20 22 23 24 25 26 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }