PC-Compounds ::= { { id { id cid 11627214 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { s, o, o, o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 2, 3, 20, 23, 26, 70, 27, 73, 7, 8, 11, 14, 9, 12, 35, 10, 13, 36, 10, 37, 38, 39, 40, 15, 41, 42, 17, 18, 43, 16, 19, 44, 45, 46, 16, 47, 48, 49, 50, 20, 51, 52, 53, 54, 55, 21, 56, 57, 58, 22, 59, 24, 25, 29, 30, 26, 60, 61, 27, 31, 28, 62, 28, 63, 64, 65, 32, 66, 33, 67, 68, 69, 34, 71, 34, 72, 74 }, order { double, double, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 8, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 9, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 10, bottom 13, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 7, top 17, bottom 18, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 28, bottom 24, below 62, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 5, top 28, bottom 25, below 63, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 8, lbottom 16, right 19, rtop 56, rbottom 21, parity opposite, type planar }, planar { left 21, ltop 19, lbottom 59, right 22, rtop 24, rbottom 25, parity same, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 58357, 10, -4 }, { 55179, 10, -4 }, { 66062, 10, -4 }, { -92716, 10, -4 }, { -63592, 10, -4 }, { -303, 10, -4 }, { 1306, 10, -3 }, { -7029, 10, -4 }, { 89, 10, -2 }, { -4909, 10, -4 }, { 1185, 10, -4 }, { 21483, 10, -4 }, { -20616, 10, -4 }, { -82, 10, -2 }, { -12354, 10, -4 }, { -20149, 10, -4 }, { 34597, 10, -4 }, { 24681, 10, -4 }, { -32069, 10, -4 }, { 43336, 10, -4 }, { -44877, 10, -4 }, { -56353, 10, -4 }, { 66883, 10, -4 }, { -69636, 10, -4 }, { -56999, 10, -4 }, { -80155, 10, -4 }, { -67705, 10, -4 }, { -81267, 10, -4 }, { 7548, 10, -3 }, { 64801, 10, -4 }, { -49031, 10, -4 }, { 82203, 10, -4 }, { 71527, 10, -4 }, { 80228, 10, -4 }, { 18899, 10, -4 }, { -107, 10, -3 }, { 16212, 10, -4 }, { 8192, 10, -4 }, { -12502, 10, -4 }, { -5147, 10, -4 }, { 5252, 10, -4 }, { 7997, 10, -4 }, { 15995, 10, -4 }, { -3856, 10, -4 }, { -18624, 10, -4 }, { -8435, 10, -4 }, { -18511, 10, -4 }, { -10645, 10, -4 }, { -29768, 10, -4 }, { -15044, 10, -4 }, { 32291, 10, -4 }, { 40209, 10, -4 }, { 33166, 10, -4 }, { 27408, 10, -4 }, { 16446, 10, -4 }, { -31404, 10, -4 }, { 46111, 10, -4 }, { 38394, 10, -4 }, { -45686, 10, -4 }, { -68719, 10, -4 }, { -73172, 10, -4 }, { -77578, 10, -4 }, { -68911, 10, -4 }, { -85405, 10, -4 }, { -88467, 10, -4 }, { 7709, 10, -3 }, { 58008, 10, -4 }, { -49898, 10, -4 }, { -41816, 10, -4 }, { -99274, 10, -4 }, { 88964, 10, -4 }, { 69974, 10, -4 }, { -55149, 10, -4 }, { 85455, 10, -4 } }, y { { -4943, 10, -4 }, { 189, 10, -3 }, { -17255, 10, -4 }, { 2508, 10, -4 }, { -9734, 10, -4 }, { -11437, 10, -4 }, { -9087, 10, -4 }, { 2303, 10, -4 }, { -1516, 10, -4 }, { 4661, 10, -4 }, { -13524, 10, -4 }, { -21432, 10, -4 }, { 296, 10, -3 }, { -23286, 10, -4 }, { -12447, 10, -4 }, { 325, 10, -4 }, { -1808, 10, -3 }, { -28757, 10, -4 }, { 5626, 10, -4 }, { -8117, 10, -4 }, { 6232, 10, -4 }, { 8903, 10, -4 }, { 6669, 10, -4 }, { 9034, 10, -4 }, { 11469, 10, -4 }, { 565, 10, -4 }, { 39, 10, -2 }, { 4607, 10, -4 }, { 2001, 10, -4 }, { 20212, 10, -4 }, { 20367, 10, -4 }, { 11162, 10, -4 }, { 29373, 10, -4 }, { 24847, 10, -4 }, { -2102, 10, -4 }, { 10077, 10, -4 }, { 6282, 10, -4 }, { -8147, 10, -4 }, { -343, 10, -4 }, { 15315, 10, -4 }, { -2329, 10, -3 }, { -6006, 10, -4 }, { -28375, 10, -4 }, { -32927, 10, -4 }, { -23469, 10, -4 }, { -2292, 10, -3 }, { -21212, 10, -4 }, { -12734, 10, -4 }, { -419, 10, -4 }, { 8857, 10, -4 }, { -1414, 10, -3 }, { -27348, 10, -4 }, { -35565, 10, -4 }, { -2194, 10, -3 }, { -35205, 10, -4 }, { 6766, 10, -4 }, { -11886, 10, -4 }, { 1572, 10, -4 }, { 4517, 10, -4 }, { 551, 10, -3 }, { 19407, 10, -4 }, { -10062, 10, -4 }, { 7733, 10, -4 }, { 1475, 10, -3 }, { -2032, 10, -4 }, { -8611, 10, -4 }, { 2393, 10, -3 }, { 22131, 10, -4 }, { 26498, 10, -4 }, { -2921, 10, -4 }, { 764, 10, -3 }, { 4003, 10, -3 }, { -9891, 10, -4 }, { 3198, 10, -3 } }, z { { -12994, 10, -4 }, { -2541, 10, -3 }, { -13177, 10, -4 }, { 10041, 10, -4 }, { -19329, 10, -4 }, { 594, 10, -3 }, { -1514, 10, -4 }, { 3514, 10, -4 }, { -14336, 10, -4 }, { -11453, 10, -4 }, { 21148, 10, -4 }, { -4388, 10, -4 }, { 9946, 10, -4 }, { -189, 10, -4 }, { 28395, 10, -4 }, { 24859, 10, -4 }, { -11767, 10, -4 }, { 8695, 10, -4 }, { 3518, 10, -4 }, { -4266, 10, -4 }, { 10109, 10, -4 }, { 3676, 10, -4 }, { -2747, 10, -4 }, { 10819, 10, -4 }, { -10696, 10, -4 }, { 3619, 10, -4 }, { -18216, 10, -4 }, { -11124, 10, -4 }, { 7045, 10, -4 }, { -4705, 10, -4 }, { -16836, 10, -4 }, { 15135, 10, -4 }, { 3384, 10, -4 }, { 13303, 10, -4 }, { 4638, 10, -4 }, { 8589, 10, -4 }, { -1674, 10, -3 }, { -23033, 10, -4 }, { -17563, 10, -4 }, { -13974, 10, -4 }, { 2376, 10, -3 }, { 25336, 10, -4 }, { -10873, 10, -4 }, { 2619, 10, -4 }, { 3144, 10, -4 }, { -11128, 10, -4 }, { 26038, 10, -4 }, { 39225, 10, -4 }, { 29907, 10, -4 }, { 29534, 10, -4 }, { -2174, 10, -3 }, { -1353, 10, -3 }, { 728, 10, -3 }, { 1681, 10, -3 }, { 11822, 10, -4 }, { -7203, 10, -4 }, { 562, 10, -3 }, { -3171, 10, -4 }, { 20756, 10, -4 }, { 21174, 10, -4 }, { 11617, 10, -4 }, { 4464, 10, -4 }, { -28417, 10, -4 }, { -11857, 10, -4 }, { -16071, 10, -4 }, { 8669, 10, -4 }, { -12313, 10, -4 }, { -27516, 10, -4 }, { -11536, 10, -4 }, { 5343, 10, -4 }, { 22871, 10, -4 }, { 1975, 10, -4 }, { -24157, 10, -4 }, { 19607, 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 "00B16ACE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 937844, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55899, 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 { "10280341 67 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"ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "5 6 7 8 9 10 rings", "6 22 24 25 26 27 28 rings", "6 23 29 30 32 33 34 rings", "6 6 8 11 13 15 16 rings" } } }, count { heavy-atom 34, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }