PC-Compounds ::= { { id { id cid 60167841 }, 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 }, element { n, n, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 20, 21, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 10, 11, 13, 12, 14, 42, 13, 19, 14, 17, 15, 24, 17, 22, 8, 9, 12, 31, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 40, 41, 15, 16, 43, 22, 23, 18, 21, 25, 24, 45, 21, 27, 28, 44, 26, 46, 47, 48, 49, 50, 29, 51, 30, 58, 52, 53, 54, 55, 56, 57, 30, 60, 59 }, order { single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -36889, 10, -4 }, { 6945, 10, -4 }, { -51117, 10, -4 }, { 21936, 10, -4 }, { -71652, 10, -4 }, { 40585, 10, -4 }, { -10554, 10, -4 }, { -19097, 10, -4 }, { -197, 10, -2 }, { -28826, 10, -4 }, { -2948, 10, -3 }, { -1148, 10, -4 }, { -49321, 10, -4 }, { 18286, 10, -4 }, { -59407, 10, -4 }, { 2518, 10, -3 }, { 33016, 10, -4 }, { 37213, 10, -4 }, { -63361, 10, -4 }, { 23132, 10, -4 }, { 32598, 10, -4 }, { 36364, 10, -4 }, { 21133, 10, -4 }, { -73448, 10, -4 }, { 46042, 10, -4 }, { 36813, 10, -4 }, { 9672, 10, -4 }, { 29186, 10, -4 }, { 50257, 10, -4 }, { 45643, 10, -4 }, { -4648, 10, -4 }, { -24772, 10, -4 }, { -12666, 10, -4 }, { -13881, 10, -4 }, { -25381, 10, -4 }, { -35238, 10, -4 }, { -23321, 10, -4 }, { -24036, 10, -4 }, { -36188, 10, -4 }, { 5088, 10, -4 }, { -697, 10, -3 }, { 306, 10, -3 }, { -58196, 10, -4 }, { 20622, 10, -4 }, { -64811, 10, -4 }, { 42511, 10, -4 }, { 11376, 10, -4 }, { 20696, 10, -4 }, { 28288, 10, -4 }, { -83284, 10, -4 }, { 49739, 10, -4 }, { 10755, 10, -4 }, { 2658, 10, -4 }, { 5126, 10, -4 }, { 31105, 10, -4 }, { 38667, 10, -4 }, { 22377, 10, -4 }, { 33371, 10, -4 }, { 48926, 10, -4 }, { 57131, 10, -4 } }, y { { -1662, 10, -4 }, { -28304, 10, -4 }, { 17201, 10, -4 }, { -10339, 10, -4 }, { -111, 10, -4 }, { -11808, 10, -4 }, { -1176, 10, -3 }, { -4284, 10, -4 }, { -18967, 10, -4 }, { 536, 10, -3 }, { -9308, 10, -4 }, { -21626, 10, -4 }, { 3865, 10, -4 }, { -22739, 10, -4 }, { -4638, 10, -4 }, { -30198, 10, -4 }, { -5554, 10, -4 }, { 7659, 10, -4 }, { 21729, 10, -4 }, { 1784, 10, -3 }, { 18954, 10, -4 }, { -24163, 10, -4 }, { -4386, 10, -3 }, { 13226, 10, -4 }, { 9059, 10, -4 }, { 3165, 10, -3 }, { 24755, 10, -4 }, { 23216, 10, -4 }, { 21756, 10, -4 }, { 33052, 10, -4 }, { -4337, 10, -4 }, { -1149, 10, -3 }, { 1307, 10, -4 }, { -23905, 10, -4 }, { -26802, 10, -4 }, { 9706, 10, -4 }, { 13577, 10, -4 }, { -2356, 10, -4 }, { -15129, 10, -4 }, { -16599, 10, -4 }, { -29175, 10, -4 }, { -36701, 10, -4 }, { -15397, 10, -4 }, { 7384, 10, -4 }, { 32444, 10, -4 }, { -2914, 10, -3 }, { -43633, 10, -4 }, { -50622, 10, -4 }, { -48161, 10, -4 }, { 16872, 10, -4 }, { 361, 10, -4 }, { 35594, 10, -4 }, { 22973, 10, -4 }, { 2085, 10, -3 }, { 33989, 10, -4 }, { 18203, 10, -4 }, { 21428, 10, -4 }, { 40608, 10, -4 }, { 42937, 10, -4 }, { 22848, 10, -4 } }, z { { -367, 10, -3 }, { -7249, 10, -4 }, { -112, 10, -3 }, { -5356, 10, -4 }, { 6954, 10, -4 }, { 9834, 10, -4 }, { -1022, 10, -3 }, { -20509, 10, -4 }, { -269, 10, -4 }, { -13745, 10, -4 }, { 6418, 10, -4 }, { -17097, 10, -4 }, { -362, 10, -4 }, { -1487, 10, -4 }, { 3604, 10, -4 }, { 7855, 10, -4 }, { 618, 10, -4 }, { -3263, 10, -4 }, { 2231, 10, -4 }, { 15015, 10, -4 }, { 3494, 10, -4 }, { 13236, 10, -4 }, { 1208, 10, -3 }, { 6196, 10, -4 }, { -13971, 10, -4 }, { -454, 10, -4 }, { 12216, 10, -4 }, { 28103, 10, -4 }, { -1792, 10, -3 }, { -11162, 10, -4 }, { -4684, 10, -4 }, { -26544, 10, -4 }, { -27409, 10, -4 }, { 7595, 10, -4 }, { -5456, 10, -4 }, { -21518, 10, -4 }, { -8994, 10, -4 }, { 12933, 10, -4 }, { 1284, 10, -3 }, { -24589, 10, -4 }, { -22522, 10, -4 }, { -3118, 10, -4 }, { 4141, 10, -4 }, { 17077, 10, -4 }, { 1624, 10, -4 }, { 20669, 10, -4 }, { 17045, 10, -4 }, { 3478, 10, -4 }, { 19178, 10, -4 }, { 8887, 10, -4 }, { -19352, 10, -4 }, { 11081, 10, -4 }, { 20441, 10, -4 }, { 3041, 10, -4 }, { 27641, 10, -4 }, { 30349, 10, -4 }, { 36497, 10, -4 }, { 4637, 10, -4 }, { -14239, 10, -4 }, { -26257, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "039616A100000001" }, { 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 { 1053664, 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 { 50888, 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 { "10165383 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"21927370 108 17829319187076436282", "22122407 14 18201166460246397793", "22393880 68 18059293295884228180", "23845131 108 18115307907214495154", "3178227 256 18187643575384739594", "3411729 13 18410016532919803335", "376196 1 16339451592053458680", "394071 54 16950571012348488981", "4058900 60 18335718151253599722", "513532 50 16988556935901593664", "5252454 2 18338790225554463420", "57527295 17 18054507178784990118", "57724786 102 18407758136083726902", "5951187 136 17131546232465622992", "66674814 147 16968841274829202572", "9849439 229 18195516219830139952" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5875, 10, -1 }, { 1542, 10, -2 }, { 456, 10, -2 }, { 183, 10, -2 }, { 3075, 10, -2 }, { 201, 10, -2 }, { 21, 10, -2 }, { -1112, 10, -2 }, { 114, 10, -2 }, { -62, 10, -1 }, { 115, 10, -2 }, { -178, 10, -2 }, { -53, 10, -2 }, { -175, 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 { 1259013, 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 { 3155, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 14, 200, 52, 191, 89, 201, 20, 165, 195, 99, 199, 149, 22, 186, 202, 101, 128, 96, 159, 146, 3, 117, 55, 161, 11, 109, 100, 157, 86, 148, 97, 133, 145, 124, 66, 180, 162, 142, 110, 198, 95, 5, 36, 53, 102, 56, 119, 126, 167, 64, 84, 175, 29, 176, 40, 155, 82, 193, 130, 116, 135, 136, 8, 134, 194, 158, 150, 76, 178, 169, 192, 163, 80, 41, 189, 58, 61, 113, 43, 151, 81, 68, 127, 38, 60, 19, 139, 13, 166, 91, 70, 74, 67, 196, 2, 87, 153, 62, 147, 28, 131, 144, 23, 39, 107, 172, 33, 173, 185, 156, 160, 188, 197, 137, 72, 129, 77, 105, 94, 35, 7, 140, 154, 50, 174, 85, 69, 170, 179, 112, 114, 138, 26, 71, 121, 106, 30, 184, 75, 49, 123, 65, 171, 47, 24, 190, 10, 4, 59, 181, 183, 88, 34, 132, 118, 12, 18, 51, 27, 78, 93, 21, 45, 9, 143, 141, 6, 187, 31, 37, 32, 92, 42, 25, 111, 17, 83, 73, 125, 98, 164, 103, 57, 168, 120, 79, 182, 152, 177, 44, 115, 104, 16, 108, 90, 48, 54, 63, 15, 122, 46 } } } } }, 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 { "33", "1 -0.84", "10 0.37", "11 0.37", "12 0.37", "13 0.41", "14 0.41", "15 0.16", "16 -0.14", "17 0.62", "19 0.16", "2 -0.87", "20 0.14", "21 -0.14", "22 0.16", "23 0.14", "24 0.16", "25 -0.15", "26 -0.15", "29 -0.15", "3 -0.62", "30 -0.15", "4 -0.62", "42 0.4", "43 0.15", "45 0.15", "46 0.15", "5 -0.62", "50 0.15", "51 0.15", "58 0.15", "59 0.15", "6 -0.62", "60 0.15" } }, { 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 { 72, 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 { "10", "1 2 donor", "1 5 acceptor", "3 1 3 13 cation", "3 2 4 14 cation", "3 20 27 28 hydrophobe", "3 4 6 17 cation", "6 1 7 8 9 10 11 rings", "6 18 21 25 26 29 30 rings", "6 3 5 13 15 19 24 rings", "6 4 6 14 16 17 22 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }