PC-Compounds ::= { { id { id cid 70300494 }, 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 }, element { o, o, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29 }, aid2 { 16, 21, 8, 16, 33, 10, 21, 42, 13, 19, 18, 20, 26, 51, 52, 11, 12, 30, 10, 15, 19, 31, 32, 34, 35, 36, 37, 38, 39, 14, 17, 22, 23, 17, 40, 18, 41, 24, 43, 21, 25, 26, 44, 28, 45, 27, 46, 27, 47, 29, 48, 29, 49, 50 }, order { double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 59996, 10, -4 }, { 10809, 10, -4 }, { 44294, 10, -4 }, { 12474, 10, -4 }, { -32863, 10, -4 }, { 33621, 10, -4 }, { -61255, 10, -4 }, { 48834, 10, -4 }, { -11566, 10, -4 }, { 1385, 10, -4 }, { 41999, 10, -4 }, { 46416, 10, -4 }, { -35315, 10, -4 }, { -48039, 10, -4 }, { -1445, 10, -3 }, { 50359, 10, -4 }, { -2653, 10, -3 }, { 44326, 10, -4 }, { -2102, 10, -3 }, { 2803, 10, -3 }, { 16535, 10, -4 }, { -48493, 10, -4 }, { -59882, 10, -4 }, { 49673, 10, -4 }, { 32613, 10, -4 }, { -60789, 10, -4 }, { 43646, 10, -4 }, { -72176, 10, -4 }, { -72631, 10, -4 }, { 5963, 10, -3 }, { 362, 10, -3 }, { 724, 10, -4 }, { 36014, 10, -4 }, { 45537, 10, -4 }, { 44044, 10, -4 }, { 31124, 10, -4 }, { 50148, 10, -4 }, { 51525, 10, -4 }, { 35742, 10, -4 }, { -7365, 10, -4 }, { -28831, 10, -4 }, { 17511, 10, -4 }, { -19354, 10, -4 }, { -39299, 10, -4 }, { -59733, 10, -4 }, { 5828, 10, -3 }, { 27923, 10, -4 }, { 4754, 10, -3 }, { -81397, 10, -4 }, { -82275, 10, -4 }, { -70168, 10, -4 }, { -52676, 10, -4 } }, y { { -14277, 10, -4 }, { 32912, 10, -4 }, { -17466, 10, -4 }, { 12813, 10, -4 }, { 14883, 10, -4 }, { 6365, 10, -4 }, { -2278, 10, -3 }, { -30531, 10, -4 }, { 10024, 10, -4 }, { 15077, 10, -4 }, { -41393, 10, -4 }, { -32534, 10, -4 }, { 1588, 10, -4 }, { -2219, 10, -4 }, { -3577, 10, -4 }, { -10347, 10, -4 }, { -7957, 10, -4 }, { 2846, 10, -4 }, { 18764, 10, -4 }, { 18354, 10, -4 }, { 21988, 10, -4 }, { -10613, 10, -4 }, { 2499, 10, -4 }, { 10709, 10, -4 }, { 26941, 10, -4 }, { -14288, 10, -4 }, { 22971, 10, -4 }, { -1178, 10, -4 }, { -957, 10, -3 }, { -31134, 10, -4 }, { 9907, 10, -4 }, { 25776, 10, -4 }, { -13606, 10, -4 }, { -51331, 10, -4 }, { -40104, 10, -4 }, { -41109, 10, -4 }, { -42284, 10, -4 }, { -24796, 10, -4 }, { -31968, 10, -4 }, { -10833, 10, -4 }, { -18562, 10, -4 }, { 4027, 10, -4 }, { 29491, 10, -4 }, { -14295, 10, -4 }, { 9021, 10, -4 }, { 7623, 10, -4 }, { 36509, 10, -4 }, { 29421, 10, -4 }, { 2487, 10, -4 }, { -12364, 10, -4 }, { -25436, 10, -4 }, { -262, 10, -2 } }, z { { 12491, 10, -4 }, { -1939, 10, -4 }, { -4274, 10, -4 }, { -13382, 10, -4 }, { -6342, 10, -4 }, { 1698, 10, -4 }, { 27268, 10, -4 }, { -838, 10, -3 }, { -16703, 10, -4 }, { -22372, 10, -4 }, { -169, 10, -4 }, { -23284, 10, -4 }, { -6242, 10, -4 }, { -582, 10, -4 }, { -16422, 10, -4 }, { 597, 10, -3 }, { -11109, 10, -4 }, { 9168, 10, -4 }, { -11586, 10, -4 }, { 4492, 10, -4 }, { -3613, 10, -4 }, { 10549, 10, -4 }, { -6248, 10, -4 }, { 19247, 10, -4 }, { 14352, 10, -4 }, { 16017, 10, -4 }, { 21826, 10, -4 }, { -782, 10, -4 }, { 10351, 10, -4 }, { -6543, 10, -4 }, { -31773, 10, -4 }, { -24655, 10, -4 }, { -8729, 10, -4 }, { -3103, 10, -4 }, { 10516, 10, -4 }, { -1489, 10, -4 }, { -26585, 10, -4 }, { -29119, 10, -4 }, { -25701, 10, -4 }, { -20322, 10, -4 }, { -10921, 10, -4 }, { -14218, 10, -4 }, { -11505, 10, -4 }, { 15065, 10, -4 }, { -1495, 10, -3 }, { 2508, 10, -3 }, { 16381, 10, -4 }, { 29646, 10, -4 }, { -5199, 10, -4 }, { 14516, 10, -4 }, { 31239, 10, -4 }, { 3139, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0430B34E00000001" }, { 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 { 80566, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 60896, 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 { "10319926 262 18259706688455428733", "10669705 162 18263067843861478837", "10669705 251 18187931741261446427", "10692045 39 16773806856876802431", "10864689 126 18042401331744998555", "10883706 89 17986407607157418057", "10981352 41 18260829362530822931", "11399510 152 18201431502225086281", "117089 54 18123756348905081574", "12047536 79 17775005639644681681", "12342043 65 18336541604391168836", "12422481 6 18337391647217963519", "12623949 98 18115031916899809428", "12633257 1 17774441728088045317", "12661589 4 17387431222870043251", "12717326 69 18199753720596101935", "13383668 262 17172395391455978943", "13533116 47 18273214196664370100", "13782708 43 18408040698019680439", "14251764 30 17676480627514372912", "14739800 52 12823022971823042663", "15082195 135 11530754903660935628", "15183329 4 15554168159829150099", "15350500 185 11747518175892594390", "15392192 104 18266179628870836571", "15510800 12 18261668169590990706", "15684393 108 13118572917609513963", "16989378 47 16154287107938111487", "1813 80 17313097536567405468", "1979834 28 18411977001081230820", "20578428 11 15937267740182482348", "20775438 99 13695876982114515520", "21599406 157 11602821358801906091", "21792934 111 18411704262917430245", "21796203 349 17702366379283024014", "22864921 267 18343030965026179955", "23016692 55 16370438956296716597", "23559900 14 17895205415525200967", "23569914 2 12461323091402302355", "24893989 43 17244156130265716035", "25122255 55 17821734957503607233", "2748736 6 14620800409753297825", "2838139 119 11743842443426308097", "3178227 256 18200863055641557064", "3459 39 13973681689725981009", "3680242 22 17346602997276150721", "3862424 121 13985525750152118385", "394071 54 17704069569316266990", "56633871 153 18412539942550102567", "5951187 136 11239989045639017838", "6700243 42 16879067438768797238", "6712543 237 18267316494626622587", "7918774 8 18040442065946890939", "7970288 3 16733529598779202673", "86090 222 18186522098608618170", "9831232 110 18186520982143701175" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56016, 10, -2 }, { 1942, 10, -2 }, { 393, 10, -2 }, { 226, 10, -2 }, { 2084, 10, -2 }, { 231, 10, -2 }, { 3, 10, -1 }, { 1189, 10, -2 }, { 1036, 10, -2 }, { -843, 10, -2 }, { -15, 10, -2 }, { 25, 10, -2 }, { 21, 10, -2 }, { 497, 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 { 1203783, 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 { 3059, 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 { 1, 17, 19, 166, 130, 127, 121, 162, 143, 113, 152, 107, 128, 164, 135, 91, 96, 157, 29, 145, 46, 119, 3, 111, 98, 8, 167, 67, 110, 54, 148, 126, 154, 49, 47, 13, 34, 74, 64, 131, 139, 142, 89, 137, 69, 45, 149, 52, 100, 120, 140, 59, 73, 82, 6, 72, 105, 158, 102, 99, 124, 94, 50, 22, 9, 160, 84, 26, 79, 103, 163, 5, 122, 35, 92, 70, 18, 134, 42, 51, 150, 141, 88, 39, 83, 116, 136, 159, 97, 12, 138, 44, 28, 41, 101, 146, 104, 165, 2, 80, 108, 153, 21, 112, 16, 53, 156, 169, 170, 10, 65, 109, 38, 4, 168, 151, 11, 95, 86, 31, 33, 36, 58, 118, 55, 114, 76, 30, 90, 24, 85, 75, 133, 129, 144, 147, 7, 57, 77, 32, 125, 63, 37, 48, 68, 155, 15, 20, 106, 43, 61, 117, 23, 93, 87, 27, 40, 132, 78, 161, 66, 62, 60, 81, 115, 56, 71, 25, 123, 14 } } } } }, 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 { "40", "1 -0.57", "10 0.44", "13 0.31", "15 -0.15", "16 0.54", "17 -0.15", "18 0.4", "19 0.16", "2 -0.57", "20 0.4", "21 0.54", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.1", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.73", "33 0.37", "4 -0.73", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.4", "52 0.4", "6 -0.62", "7 -0.9", "8 0.3", "9 -0.14" } }, { 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 { 8, 10, 0 } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "3 8 11 12 hydrophobe", "6 14 22 23 26 28 29 rings", "6 5 9 13 15 17 19 rings", "6 6 18 20 24 25 27 rings" } } }, count { heavy-atom 29, 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 4 } } }