PC-Compounds ::= { { id { id cid 53486379 }, 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, 57, 58, 59, 60, 61, 62, 63, 64 }, element { 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 23, 29, 64, 23, 24, 59, 5, 7, 10, 11, 6, 30, 31, 8, 32, 33, 9, 12, 9, 34, 35, 13, 36, 37, 38, 39, 40, 41, 14, 42, 43, 44, 45, 15, 46, 16, 17, 18, 47, 48, 49, 50, 19, 51, 52, 20, 53, 54, 21, 22, 55, 56, 57, 23, 58, 25, 26, 27, 60, 28, 61, 29, 62, 29, 63 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 12, ltop 7, lbottom 42, right 14, rtop 46, rbottom 15, parity opposite, type planar }, planar { left 15, ltop 14, lbottom 17, right 16, rtop 47, rbottom 18, parity opposite, type planar }, planar { left 20, ltop 19, lbottom 21, right 22, rtop 58, rbottom 23, 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, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -42096, 10, -4 }, { -31224, 10, -4 }, { -22883, 10, -4 }, { 32164, 10, -4 }, { 44104, 10, -4 }, { 47381, 10, -4 }, { 3334, 10, -3 }, { 51152, 10, -4 }, { 42167, 10, -4 }, { 32236, 10, -4 }, { 18999, 10, -4 }, { 24189, 10, -4 }, { 44357, 10, -4 }, { 17854, 10, -4 }, { 8521, 10, -4 }, { 3062, 10, -4 }, { 5714, 10, -4 }, { -6664, 10, -4 }, { -20285, 10, -4 }, { -27283, 10, -4 }, { -35649, 10, -4 }, { -25352, 10, -4 }, { -31224, 10, -4 }, { -25008, 10, -4 }, { -15545, 10, -4 }, { -36561, 10, -4 }, { -17632, 10, -4 }, { -3865, 10, -3 }, { -29185, 10, -4 }, { 53045, 10, -4 }, { 41985, 10, -4 }, { 55699, 10, -4 }, { 38853, 10, -4 }, { 6144, 10, -3 }, { 51091, 10, -4 }, { 33049, 10, -4 }, { 40703, 10, -4 }, { 23025, 10, -4 }, { 18215, 10, -4 }, { 10254, 10, -4 }, { 18248, 10, -4 }, { 22936, 10, -4 }, { 54979, 10, -4 }, { 41921, 10, -4 }, { 38745, 10, -4 }, { 18919, 10, -4 }, { 582, 10, -3 }, { 169, 10, -3 }, { 14878, 10, -4 }, { -1621, 10, -4 }, { -2382, 10, -4 }, { -8042, 10, -4 }, { -26778, 10, -4 }, { -18946, 10, -4 }, { -45438, 10, -4 }, { -37091, 10, -4 }, { -30779, 10, -4 }, { -18868, 10, -4 }, { -1415, 10, -3 }, { -6541, 10, -4 }, { -44323, 10, -4 }, { -10227, 10, -4 }, { -47686, 10, -4 }, { -397, 10, -2 } }, y { { -7942, 10, -4 }, { 56253, 10, -4 }, { 2162, 10, -4 }, { 14923, 10, -4 }, { 2387, 10, -3 }, { 22353, 10, -4 }, { 65, 10, -3 }, { 7933, 10, -4 }, { -2439, 10, -4 }, { 149, 10, -2 }, { 21425, 10, -4 }, { -9189, 10, -4 }, { -16179, 10, -4 }, { -18358, 10, -4 }, { -28597, 10, -4 }, { -37029, 10, -4 }, { -29096, 10, -4 }, { -48286, 10, -4 }, { -45635, 10, -4 }, { -33263, 10, -4 }, { -35474, 10, -4 }, { -21399, 10, -4 }, { -8425, 10, -4 }, { 15921, 10, -4 }, { 25326, 10, -4 }, { 20071, 10, -4 }, { 38878, 10, -4 }, { 33623, 10, -4 }, { 43026, 10, -4 }, { 21267, 10, -4 }, { 34413, 10, -4 }, { 28964, 10, -4 }, { 25401, 10, -4 }, { 6114, 10, -4 }, { 6631, 10, -4 }, { 25114, 10, -4 }, { 9162, 10, -4 }, { 10715, 10, -4 }, { 31811, 10, -4 }, { 16075, 10, -4 }, { 21423, 10, -4 }, { -9156, 10, -4 }, { -17564, 10, -4 }, { -24333, 10, -4 }, { -17321, 10, -4 }, { -18024, 10, -4 }, { -35897, 10, -4 }, { -1951, 10, -3 }, { -313, 10, -2 }, { -36675, 10, -4 }, { -57379, 10, -4 }, { -50522, 10, -4 }, { -54371, 10, -4 }, { -44735, 10, -4 }, { -39503, 10, -4 }, { -26424, 10, -4 }, { -42675, 10, -4 }, { -20856, 10, -4 }, { 44, 10, -4 }, { 22227, 10, -4 }, { 13399, 10, -4 }, { 46155, 10, -4 }, { 36739, 10, -4 }, { 57313, 10, -4 } }, z { { 1657, 10, -4 }, { 2891, 10, -4 }, { -73, 10, -2 }, { 8489, 10, -4 }, { 4168, 10, -4 }, { -10577, 10, -4 }, { 2642, 10, -4 }, { -13622, 10, -4 }, { -7189, 10, -4 }, { 23972, 10, -4 }, { 3647, 10, -4 }, { 8191, 10, -4 }, { -13092, 10, -4 }, { 708, 10, -4 }, { 548, 10, -3 }, { -3532, 10, -4 }, { 20268, 10, -4 }, { -1198, 10, -4 }, { -7758, 10, -4 }, { -2407, 10, -4 }, { 9906, 10, -4 }, { -8472, 10, -4 }, { -3954, 10, -4 }, { -4706, 10, -4 }, { -8777, 10, -4 }, { 1918, 10, -4 }, { -6224, 10, -4 }, { 4473, 10, -4 }, { 402, 10, -4 }, { 10007, 10, -4 }, { 6357, 10, -4 }, { -13271, 10, -4 }, { -16749, 10, -4 }, { -10254, 10, -4 }, { -24516, 10, -4 }, { 27886, 10, -4 }, { 27914, 10, -4 }, { 28171, 10, -4 }, { 7059, 10, -4 }, { 7528, 10, -4 }, { -7279, 10, -4 }, { 18956, 10, -4 }, { -15454, 10, -4 }, { -6237, 10, -4 }, { -22418, 10, -4 }, { -10116, 10, -4 }, { -14026, 10, -4 }, { 23736, 10, -4 }, { 25853, 10, -4 }, { 23085, 10, -4 }, { -5601, 10, -4 }, { 941, 10, -3 }, { -636, 10, -3 }, { -18627, 10, -4 }, { 7132, 10, -4 }, { 15848, 10, -4 }, { 16573, 10, -4 }, { -17191, 10, -4 }, { -12088, 10, -4 }, { -14012, 10, -4 }, { 5389, 10, -4 }, { -943, 10, -3 }, { 9645, 10, -4 }, { 7542, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0330232B00000002" }, { 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 { 731935, 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 { 45678, 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 { "10006869 2 18335412466317193291", "10439779 11 17978487777136207138", "10670039 82 18190178069771456310", "10937287 8 18338514115013114519", "11059048 146 18339362942110820436", "11211813 163 18336001809218474524", "11273773 38 17833834871991638630", "12788726 201 18117553157444776632", "13617811 41 18337095840083390957", "138480 1 17042322736271132199", "150020 26 17329417351097750577", "151778 21 17977666411684864337", "15320467 1 18411139155677168469", "15400415 2 18267021652973584524", "15444296 121 17972309617105532858", "15961568 22 17547565342011419152", "16992727 255 18048056094798573750", "21033650 10 18116736173709896222", "21796203 349 17394478095871084881", "21859007 373 18057037133534036624", "21860390 5 17119997769823455399", "24180151 248 18272104794150237063", "4573279 73 17909240531362931093", "463206 1 17758399960501154765", "469060 322 16806438292058323215", "508706 21 18342168977663330100", "5252454 2 18117279146957949588", "613672 6 17908967044148761629", "6371009 1 18121471610675395095", "653340 110 18339916108271211848" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58009, 10, -2 }, { 999, 10, -2 }, { 81, 10, -1 }, { 138, 10, -2 }, { 787, 10, -2 }, { 237, 10, -2 }, { 56, 10, -2 }, { 399, 10, -2 }, { -152, 10, -2 }, { -1077, 10, -2 }, { 6, 10, -2 }, { 133, 10, -2 }, { -29, 10, -2 }, { 27, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1192512, 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 { 333, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 3, 144, 44, 64, 40, 172, 94, 173, 101, 126, 170, 160, 112, 98, 137, 30, 195, 107, 117, 47, 154, 92, 198, 84, 24, 96, 95, 39, 48, 163, 9, 114, 79, 69, 103, 29, 49, 166, 132, 87, 76, 165, 175, 17, 82, 99, 60, 127, 157, 142, 37, 181, 75, 169, 159, 73, 65, 4, 135, 167, 134, 83, 93, 35, 8, 129, 85, 145, 177, 140, 26, 120, 183, 115, 50, 28, 136, 106, 105, 10, 197, 168, 180, 43, 152, 190, 45, 53, 100, 146, 196, 72, 74, 97, 131, 34, 58, 16, 162, 90, 14, 62, 21, 193, 27, 33, 150, 11, 147, 125, 104, 57, 12, 20, 138, 13, 179, 151, 189, 149, 42, 133, 70, 46, 88, 67, 18, 41, 176, 130, 68, 116, 156, 153, 139, 118, 38, 164, 5, 7, 108, 63, 192, 56, 15, 25, 66, 113, 89, 77, 161, 111, 86, 52, 121, 6, 31, 32, 185, 155, 186, 119, 158, 188, 148, 71, 124, 171, 187, 36, 55, 51, 61, 178, 174, 102, 191, 110, 54, 78, 182, 194, 109, 123, 80, 81, 1, 22, 141, 128, 91, 19, 184, 23, 143, 59, 122 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "35", "1 -0.57", "12 -0.15", "13 0.14", "14 -0.15", "15 -0.14", "16 -0.29", "17 0.14", "18 0.14", "19 0.14", "2 -0.53", "20 -0.28", "21 0.14", "22 -0.14", "23 0.62", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.55", "4 0.14", "42 0.15", "46 0.15", "47 0.15", "58 0.15", "59 0.37", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.45", "7 -0.14", "8 0.14", "9 -0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 88, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 acceptor", "1 17 hydrophobe", "1 2 donor", "1 21 hydrophobe", "1 3 donor", "3 4 10 11 hydrophobe", "4 16 18 19 20 hydrophobe", "6 24 25 26 27 28 29 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }