PC-Compounds ::= { { id { id cid 70349569 }, 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 }, element { br, br, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 11, 13, 23, 49, 23, 7, 8, 11, 24, 9, 10, 12, 25, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 13, 34, 15, 16, 14, 35, 17, 36, 37, 18, 38, 19, 39, 21, 40, 41, 20, 42, 20, 43, 22, 44, 45, 46, 23, 47, 48 }, order { single, single, single, 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, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 5, bottom 13, below 34, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 14, below 35, parity any, type tetrahedral } }, 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 }, conformers { { x { { -47613, 10, -4 }, { -43673, 10, -4 }, { 79476, 10, -4 }, { 5944, 10, -3 }, { -24766, 10, -4 }, { 3648, 10, -4 }, { -1752, 10, -3 }, { -18653, 10, -4 }, { -2469, 10, -4 }, { -3606, 10, -4 }, { -39705, 10, -4 }, { 18621, 10, -4 }, { -47561, 10, -4 }, { -62781, 10, -4 }, { 27406, 10, -4 }, { 23595, 10, -4 }, { -70286, 10, -4 }, { 41164, 10, -4 }, { 37354, 10, -4 }, { 46139, 10, -4 }, { -85203, 10, -4 }, { 60848, 10, -4 }, { 66145, 10, -4 }, { -23089, 10, -4 }, { 1961, 10, -4 }, { -19238, 10, -4 }, { -21316, 10, -4 }, { -22948, 10, -4 }, { -20426, 10, -4 }, { -716, 10, -4 }, { 2368, 10, -4 }, { 435, 10, -4 }, { -193, 10, -3 }, { -41362, 10, -4 }, { -43888, 10, -4 }, { -67343, 10, -4 }, { -64766, 10, -4 }, { 2369, 10, -3 }, { 1694, 10, -3 }, { -68929, 10, -4 }, { -65964, 10, -4 }, { 47903, 10, -4 }, { 41103, 10, -4 }, { -8703, 10, -3 }, { -90007, 10, -4 }, { -89964, 10, -4 }, { 66175, 10, -4 }, { 63366, 10, -4 }, { 829, 10, -2 } }, y { { -20624, 10, -4 }, { 13777, 10, -4 }, { 1181, 10, -3 }, { 2122, 10, -3 }, { -6871, 10, -4 }, { -6459, 10, -4 }, { -19691, 10, -4 }, { 5432, 10, -4 }, { -18789, 10, -4 }, { 6393, 10, -4 }, { -7851, 10, -4 }, { -5543, 10, -4 }, { 5321, 10, -4 }, { 3953, 10, -4 }, { -6225, 10, -4 }, { -4011, 10, -4 }, { 17043, 10, -4 }, { -5379, 10, -4 }, { -3165, 10, -4 }, { -3849, 10, -4 }, { 15137, 10, -4 }, { -2912, 10, -4 }, { 11283, 10, -4 }, { -583, 10, -3 }, { -7623, 10, -4 }, { -21554, 10, -4 }, { -28447, 10, -4 }, { 14869, 10, -4 }, { 4894, 10, -4 }, { -18505, 10, -4 }, { -27917, 10, -4 }, { 14991, 10, -4 }, { 8433, 10, -4 }, { -12437, 10, -4 }, { 12359, 10, -4 }, { -566, 10, -4 }, { -2856, 10, -4 }, { -7409, 10, -4 }, { -3448, 10, -4 }, { 24028, 10, -4 }, { 21816, 10, -4 }, { -59, 10, -2 }, { -1948, 10, -4 }, { 8561, 10, -4 }, { 24763, 10, -4 }, { 10716, 10, -4 }, { -8805, 10, -4 }, { -7165, 10, -4 }, { 20997, 10, -4 } }, z { { 11982, 10, -4 }, { 17332, 10, -4 }, { 4574, 10, -4 }, { -469, 10, -4 }, { 2272, 10, -4 }, { -6385, 10, -4 }, { -2033, 10, -4 }, { -4562, 10, -4 }, { 474, 10, -4 }, { -206, 10, -3 }, { -762, 10, -4 }, { -4064, 10, -4 }, { -102, 10, -4 }, { -1699, 10, -4 }, { -14877, 10, -4 }, { 8877, 10, -4 }, { -4543, 10, -4 }, { -1275, 10, -3 }, { 11006, 10, -4 }, { 192, 10, -4 }, { -6832, 10, -4 }, { 2461, 10, -4 }, { 1969, 10, -4 }, { 13082, 10, -4 }, { -17189, 10, -4 }, { -12714, 10, -4 }, { 3333, 10, -4 }, { -1162, 10, -4 }, { -15385, 10, -4 }, { 11302, 10, -4 }, { -3224, 10, -4 }, { -7551, 10, -4 }, { 8591, 10, -4 }, { -10583, 10, -4 }, { -7638, 10, -4 }, { 7189, 10, -4 }, { -1008, 10, -3 }, { -2502, 10, -3 }, { 17445, 10, -4 }, { 3787, 10, -4 }, { -13419, 10, -4 }, { -21261, 10, -4 }, { 21134, 10, -4 }, { -1539, 10, -3 }, { -8842, 10, -4 }, { 1977, 10, -4 }, { -5099, 10, -4 }, { 12253, 10, -4 }, { 4247, 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 "0431730100000001" }, { 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 { 502049, 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 { 40654, 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 18186240619858613985", "10299344 5 11097859574887223964", "106641 1 18186806907064856539", "10693767 8 13182479728887828140", "10835480 77 18342740714813844919", "11315181 36 18202566185935640577", "12166972 35 11239995667982819978", "12236239 1 17748827436397968118", "125118 31 18261114079970595396", "12596602 18 18259987101884121258", "12616971 3 16226056616606933767", "12838862 33 18187070738511431917", "13668630 136 8502386537828415392", "13673619 4 11314309446811309071", "14251757 52 18408881837025797168", "14251764 18 17530967990841641039", "14729087 3 18334856100416053301", "15048467 5 18341894108620516778", "15183329 4 14836410224527932250", "15461852 350 18059571425862377927", "17093844 174 18113337527222466211", "17980427 23 18335700606692004462", "18335252 114 17418095434586347256", "2026 5 9222691989921753744", "20281389 69 18260546688830656933", "20554085 129 18129928018776267026", "21033648 29 18269540771228831128", "21130935 74 17967532393901667482", "21150785 3 14620793807961301696", "21315763 178 17603581937051314387", "21521239 73 12895080617701505420", "21792961 116 17275116011898872230", "221357 26 16487253244499852272", "22224240 67 18113335297986986675", "23081809 10 15195297386464851318", "23559900 14 17775279508260022475", "23576562 1 16557612218308003472", "26918003 58 15213023751745617455", "300161 21 18259985959718283883", "33532 11 8790886280700589005", "34797466 226 10303802190820292914", "4073 2 18261115187750508346", "4340502 62 16153427233799327146", "465052 167 12468631738844620298", "504579 68 14979955878528954941", "5104073 3 15502951851255180080", "59755656 215 10519991465160295660", "6328613 192 18341053003363124904", "636775 72 18410291402670238501", "636775 8 12247671712804904413", "7495541 125 12540698145902680310" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47348, 10, -2 }, { 2169, 10, -2 }, { 193, 10, -2 }, { 12, 10, -1 }, { 111, 10, -2 }, { 17, 10, -2 }, { -19, 10, -2 }, { -1351, 10, -2 }, { -24, 10, -2 }, { -166, 10, -2 }, { -27, 10, -2 }, { -36, 10, -2 }, { -1, 10, -2 }, { 115, 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 { 936643, 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 { 2863, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 74, 100, 34, 209, 122, 14, 161, 52, 22, 157, 168, 19, 167, 211, 94, 78, 95, 186, 51, 148, 69, 39, 195, 165, 40, 63, 90, 190, 156, 133, 54, 170, 75, 117, 144, 55, 134, 18, 218, 98, 198, 215, 96, 120, 216, 150, 141, 110, 146, 107, 178, 65, 70, 37, 158, 86, 30, 160, 93, 177, 121, 68, 118, 135, 64, 145, 132, 97, 105, 26, 207, 128, 61, 125, 41, 114, 204, 109, 46, 169, 108, 7, 73, 123, 38, 138, 57, 87, 151, 140, 80, 130, 175, 79, 101, 182, 139, 143, 202, 35, 185, 103, 206, 33, 92, 2, 42, 82, 116, 192, 187, 223, 9, 72, 104, 173, 15, 111, 127, 147, 137, 136, 191, 29, 129, 184, 53, 67, 172, 142, 149, 48, 217, 219, 112, 99, 159, 21, 199, 174, 81, 56, 77, 71, 13, 126, 83, 220, 214, 31, 180, 16, 59, 153, 193, 10, 84, 102, 166, 222, 88, 131, 60, 183, 24, 6, 113, 119, 58, 188, 196, 201, 28, 36, 171, 155, 62, 106, 85, 176, 43, 66, 213, 212, 221, 12, 152, 179, 203, 17, 205, 200, 163, 49, 20, 189, 194, 89, 45, 154, 224, 50, 115, 11, 164, 32, 4, 210, 208, 47, 44, 8, 91, 76, 5, 124, 162, 23, 27, 3, 197, 181, 25 } } } } }, 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 { "20", "1 -0.23", "11 0.23", "12 -0.14", "13 0.23", "15 -0.15", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.23", "20 -0.14", "22 0.2", "23 0.66", "3 -0.65", "38 0.15", "39 0.15", "4 -0.57", "42 0.15", "43 0.15", "49 0.5", "6 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 { 82, 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 { "8", "1 1 hydrophobe", "1 2 hydrophobe", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 23 anion", "6 12 15 16 18 19 20 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }