PC-Compounds ::= { { id { id cid 20923143 }, 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 }, element { s, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 3, 4, 8, 12, 14, 27, 15, 18, 10, 15, 18, 20, 32, 19, 26, 11, 28, 29, 13, 16, 13, 14, 30, 21, 17, 21, 31, 19, 23, 19, 22, 33, 34, 35, 24, 36, 37, 25, 38, 39, 40, 41, 26, 42, 43, 44, 45, 46 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -35594, 10, -4 }, { -38304, 10, -4 }, { -30622, 10, -4 }, { -48627, 10, -4 }, { 16985, 10, -4 }, { 31147, 10, -4 }, { 20989, 10, -4 }, { -35306, 10, -4 }, { 479, 10, -2 }, { 10873, 10, -4 }, { -2208, 10, -4 }, { -23853, 10, -4 }, { -11701, 10, -4 }, { -2651, 10, -3 }, { 2283, 10, -3 }, { -4865, 10, -4 }, { 33844, 10, -4 }, { 2985, 10, -3 }, { 38022, 10, -4 }, { -22807, 10, -4 }, { -17015, 10, -4 }, { -25805, 10, -4 }, { 40086, 10, -4 }, { -33669, 10, -4 }, { 50512, 10, -4 }, { 53979, 10, -4 }, { -40129, 10, -4 }, { 14471, 10, -4 }, { 9488, 10, -4 }, { -9471, 10, -4 }, { 2451, 10, -4 }, { -41933, 10, -4 }, { -16518, 10, -4 }, { -17302, 10, -4 }, { -18357, 10, -4 }, { -3149, 10, -3 }, { -16358, 10, -4 }, { 37127, 10, -4 }, { -28384, 10, -4 }, { -43611, 10, -4 }, { -35005, 10, -4 }, { 55872, 10, -4 }, { 6206, 10, -3 }, { -50033, 10, -4 }, { -32863, 10, -4 }, { -40181, 10, -4 } }, y { { 5328, 10, -4 }, { -15614, 10, -4 }, { 12569, 10, -4 }, { -1127, 10, -4 }, { 11333, 10, -4 }, { -25064, 10, -4 }, { -9338, 10, -4 }, { 15778, 10, -4 }, { -2638, 10, -4 }, { -17598, 10, -4 }, { -17025, 10, -4 }, { -6855, 10, -4 }, { -7388, 10, -4 }, { -15959, 10, -4 }, { 4042, 10, -4 }, { -2613, 10, -3 }, { 8366, 10, -4 }, { -13976, 10, -4 }, { -247, 10, -3 }, { 22521, 10, -4 }, { -25596, 10, -4 }, { 35874, 10, -4 }, { 20511, 10, -4 }, { 45326, 10, -4 }, { 21039, 10, -4 }, { 9405, 10, -4 }, { -25316, 10, -4 }, { -27949, 10, -4 }, { -14234, 10, -4 }, { -362, 10, -4 }, { -33686, 10, -4 }, { 13981, 10, -4 }, { 24198, 10, -4 }, { 1611, 10, -3 }, { -32989, 10, -4 }, { 34211, 10, -4 }, { 40644, 10, -4 }, { 29288, 10, -4 }, { 4708, 10, -3 }, { 41371, 10, -4 }, { 54983, 10, -4 }, { 30308, 10, -4 }, { 9596, 10, -4 }, { -23573, 10, -4 }, { -24037, 10, -4 }, { -35508, 10, -4 } }, z { { -9242, 10, -4 }, { 12244, 10, -4 }, { -20858, 10, -4 }, { -9874, 10, -4 }, { -1995, 10, -3 }, { 505, 10, -3 }, { -9295, 10, -4 }, { 427, 10, -3 }, { 12783, 10, -4 }, { -15577, 10, -4 }, { -8229, 10, -4 }, { -4798, 10, -4 }, { -11626, 10, -4 }, { 5431, 10, -4 }, { -1216, 10, -3 }, { 2, 10, -1 }, { -3613, 10, -4 }, { 217, 10, -4 }, { 3789, 10, -4 }, { 806, 10, -3 }, { 883, 10, -3 }, { 14759, 10, -4 }, { -2028, 10, -4 }, { 5784, 10, -4 }, { 7236, 10, -4 }, { 1426, 10, -3 }, { 22535, 10, -4 }, { -16, 10, -1 }, { -25924, 10, -4 }, { -19606, 10, -4 }, { 4738, 10, -4 }, { 11917, 10, -4 }, { -745, 10, -4 }, { 15024, 10, -4 }, { 16649, 10, -4 }, { 23988, 10, -4 }, { 17613, 10, -4 }, { -7645, 10, -4 }, { -3641, 10, -4 }, { 3483, 10, -4 }, { 10763, 10, -4 }, { 8988, 10, -4 }, { 2151, 10, -3 }, { 2687, 10, -3 }, { 30632, 10, -4 }, { 18523, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "013F430700000001" }, { 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 { 555259, 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 { 55956, 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 { "10498660 4 13398644861058214970", "10670039 82 18271540770644330396", "11221954 11 18129672872022329269", "12596602 18 17749664216317838856", "12633257 1 17603305946784393750", "12788726 201 18118427238929051481", "12892183 10 18335421296373834002", "13140716 1 17761502782146083046", "13965767 371 17898855638656331068", "14251764 38 18342174410654716648", "20715895 44 18189607264201869181", "20764821 26 17911789477344023712", "21065199 12 18113896100214478658", "21864079 5 18130229250654766612", "22749437 52 18409732828744439085", "23379529 103 10953735557013190376", "23559900 14 18113911420146812630", "3380486 145 18269002058493895951", "3886686 26 17750786658328317283", "392239 28 18268152143840510457", "46194498 28 10807647943644794898", "469060 322 18195833948709796481", "5081480 168 16914571820676122996", "5104073 3 18114175350434774530", "59444896 2 13410674601172876055", "6036956 94 18268143343596244629", "6328613 192 18336554824775168846", "9981440 41 18342168930519215611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51521, 10, -2 }, { 1085, 10, -2 }, { 425, 10, -2 }, { 176, 10, -2 }, { 749, 10, -2 }, { 388, 10, -2 }, { -5, 10, -2 }, { 442, 10, -2 }, { 37, 10, -1 }, { -444, 10, -2 }, { 187, 10, -2 }, { -85, 10, -2 }, { -22, 10, -2 }, { 89, 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 { 1097846, 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 { 2896, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 270, 114, 257, 174, 33, 249, 166, 62, 234, 81, 276, 278, 268, 143, 213, 231, 289, 27, 253, 242, 163, 101, 20, 159, 195, 99, 88, 156, 34, 248, 272, 168, 135, 262, 53, 256, 200, 204, 240, 161, 170, 190, 133, 271, 235, 125, 123, 214, 228, 164, 41, 285, 151, 148, 2, 172, 111, 37, 85, 202, 60, 173, 103, 230, 222, 94, 198, 78, 282, 266, 158, 265, 79, 131, 281, 122, 283, 260, 83, 251, 47, 220, 61, 107, 208, 277, 70, 157, 109, 223, 129, 216, 177, 138, 199, 8, 63, 116, 224, 279, 128, 119, 183, 120, 165, 15, 206, 275, 203, 178, 286, 169, 67, 184, 76, 192, 261, 40, 233, 160, 153, 188, 243, 144, 182, 46, 218, 244, 221, 250, 154, 22, 209, 149, 96, 50, 201, 258, 197, 14, 288, 246, 175, 227, 273, 80, 141, 105, 26, 130, 35, 134, 181, 167, 139, 226, 11, 65, 16, 142, 179, 86, 137, 171, 44, 104, 115, 45, 25, 241, 72, 7, 185, 24, 247, 211, 19, 193, 110, 245, 18, 284, 186, 269, 42, 145, 112, 98, 75, 126, 113, 66, 30, 274, 9, 56, 89, 54, 205, 77, 238, 59, 84, 49, 36, 287, 17, 43, 57, 155, 117, 147, 102, 239, 108, 191, 217, 264, 127, 97, 162, 196, 68, 124, 121, 152, 48, 21, 229, 55, 219, 189, 29, 194, 51, 132, 236, 38, 254, 252, 225, 210, 13, 267, 39, 263, 74, 118, 140, 92, 69, 255, 237, 136, 280, 259, 232, 12, 4, 93, 180, 32, 90, 207, 100, 82, 31, 187, 23, 71, 28, 64, 106, 10, 52, 91, 73, 176, 5, 146, 150, 215, 6, 3, 212, 58, 87, 95 } } } } }, 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 { "32", "1 1.45", "10 0.44", "11 -0.14", "12 -0.01", "13 -0.15", "14 0.08", "15 0.54", "16 -0.15", "17 0.09", "18 0.54", "19 0.4", "2 -0.36", "20 0.36", "21 -0.15", "23 -0.15", "25 -0.15", "26 0.16", "27 0.28", "3 -0.65", "30 0.15", "31 0.15", "32 0.42", "35 0.15", "38 0.15", "4 -0.65", "42 0.15", "43 0.15", "5 -0.57", "6 -0.57", "7 -0.42", "8 -0.91", "9 -0.62" } }, { 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 { "11", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 acceptor", "5 7 15 17 18 19 rings", "6 11 12 13 14 16 21 rings", "6 9 17 19 23 25 26 rings" } } }, count { heavy-atom 27, 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 1 } } }