PC-Compounds ::= { { id { id cid 70839259 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 7, 12, 40, 14, 18, 5, 6, 7, 25, 8, 26, 27, 9, 28, 29, 11, 30, 10, 31, 32, 10, 33, 34, 35, 36, 37, 38, 39, 13, 14, 41, 42, 15, 16, 43, 17, 44, 18, 19, 45, 20, 21, 22, 46, 23, 47, 24, 48, 24, 49, 50 }, order { double, single, single, single, 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, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 4, bottom 11, below 30, parity clockwise, 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, 50 }, conformers { { x { { -10318, 10, -4 }, { -27729, 10, -4 }, { 13831, 10, -4 }, { -51289, 10, -4 }, { -62438, 10, -4 }, { -49086, 10, -4 }, { -38324, 10, -4 }, { -75368, 10, -4 }, { -62039, 10, -4 }, { -73121, 10, -4 }, { -40176, 10, -4 }, { -14433, 10, -4 }, { -5425, 10, -4 }, { 9158, 10, -4 }, { 16922, 10, -4 }, { 30346, 10, -4 }, { 35523, 10, -4 }, { 26927, 10, -4 }, { 49417, 10, -4 }, { 53224, 10, -4 }, { 59033, 10, -4 }, { 66648, 10, -4 }, { 72456, 10, -4 }, { 76263, 10, -4 }, { -54467, 10, -4 }, { -59264, 10, -4 }, { -64731, 10, -4 }, { -41738, 10, -4 }, { -451, 10, -2 }, { -35321, 10, -4 }, { -79385, 10, -4 }, { -82893, 10, -4 }, { -60228, 10, -4 }, { -65283, 10, -4 }, { -82425, 10, -4 }, { -7049, 10, -3 }, { -44296, 10, -4 }, { -46708, 10, -4 }, { -30562, 10, -4 }, { -30022, 10, -4 }, { -8576, 10, -4 }, { -6949, 10, -4 }, { 12765, 10, -4 }, { 36335, 10, -4 }, { 3015, 10, -3 }, { 46047, 10, -4 }, { 5656, 10, -3 }, { 69612, 10, -4 }, { 79956, 10, -4 }, { 86715, 10, -4 } }, y { { -5416, 10, -4 }, { -73, 10, -2 }, { 9605, 10, -4 }, { -2866, 10, -4 }, { -3837, 10, -4 }, { 11701, 10, -4 }, { -894, 10, -3 }, { 2651, 10, -4 }, { 18165, 10, -4 }, { 17101, 10, -4 }, { -23646, 10, -4 }, { -5653, 10, -4 }, { -4218, 10, -4 }, { -2929, 10, -4 }, { -14355, 10, -4 }, { -12821, 10, -4 }, { -84, 10, -4 }, { 10703, 10, -4 }, { 1835, 10, -4 }, { 1271, 10, -3 }, { -7187, 10, -4 }, { 14567, 10, -4 }, { -5332, 10, -4 }, { 5545, 10, -4 }, { -8485, 10, -4 }, { 993, 10, -4 }, { -14273, 10, -4 }, { 12373, 10, -4 }, { 17519, 10, -4 }, { -3681, 10, -4 }, { -3109, 10, -4 }, { 233, 10, -3 }, { 28708, 10, -4 }, { 13306, 10, -4 }, { 21221, 10, -4 }, { 23172, 10, -4 }, { -29265, 10, -4 }, { -25079, 10, -4 }, { -28264, 10, -4 }, { -8153, 10, -4 }, { 471, 10, -3 }, { -12807, 10, -4 }, { -24251, 10, -4 }, { -21817, 10, -4 }, { 21002, 10, -4 }, { 19827, 10, -4 }, { -15636, 10, -4 }, { 23, 10, -1 }, { -12319, 10, -4 }, { 699, 10, -3 } }, z { { 10998, 10, -4 }, { -4247, 10, -4 }, { -721, 10, -3 }, { 66, 10, -4 }, { 10568, 10, -4 }, { -4232, 10, -4 }, { 5386, 10, -4 }, { 568, 10, -3 }, { -9093, 10, -4 }, { 1336, 10, -4 }, { 8847, 10, -4 }, { -574, 10, -4 }, { -12691, 10, -4 }, { -9166, 10, -4 }, { -8101, 10, -4 }, { -4816, 10, -4 }, { -2728, 10, -4 }, { -4034, 10, -4 }, { 694, 10, -4 }, { 8553, 10, -4 }, { -3858, 10, -4 }, { 11862, 10, -4 }, { -55, 10, -3 }, { 7309, 10, -4 }, { -8839, 10, -4 }, { 19896, 10, -4 }, { 12951, 10, -4 }, { -12333, 10, -4 }, { 418, 10, -3 }, { 14543, 10, -4 }, { -2748, 10, -4 }, { 1364, 10, -3 }, { -11473, 10, -4 }, { -18378, 10, -4 }, { -2731, 10, -4 }, { 10086, 10, -4 }, { 39, 10, -3 }, { 175, 10, -2 }, { 11385, 10, -4 }, { -14112, 10, -4 }, { -1824, 10, -3 }, { -19342, 10, -4 }, { -9671, 10, -4 }, { -3716, 10, -4 }, { -2864, 10, -4 }, { 12542, 10, -4 }, { -10227, 10, -4 }, { 18032, 10, -4 }, { -4142, 10, -4 }, { 9884, 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 "0438EBDB00000001" }, { 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 { 552127, 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 { 30447, 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 18408321107818264112", "10066227 49 8790621303279006632", "10299344 5 15140681379843151576", "10554248 39 16200439070096706532", "10595046 47 12103578454251234935", "10835480 77 18271806796396095883", "11089746 13 16845569829011373368", "11315181 36 17132116862268689291", "11524674 6 14201403789861212553", "11719270 70 18342177752540582982", "12236239 1 17489585688501919902", "125118 31 18411703192684914688", "13073987 5 18114744824717649139", "13403585 85 18408603656615881149", "13533116 47 18187922825405030042", "13668630 136 11169909476749559568", "13673619 4 8358253748770936711", "13685833 64 12540694816896447518", "14028597 1 16950837016515752880", "14123256 10 13039187004914377069", "14178184 131 13407379390431075537", "14251764 18 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15 15123498247106804829", "2297311 6 10087922969858171915", "23035841 295 15068340124621509610", "23081809 10 17240771734569307886", "23522609 53 16299253249077696620", "23569943 247 8428669815189074532", "246663 6 13479134583703756304", "2838139 119 17989200452138153541", "300161 21 18201720652366155343", "312425 54 17967529086486432610", "4073 2 18041285464570198450", "4093350 32 18336542725483862546", "4325135 7 12967129406666001497", "4403749 210 18058163006859185830", "465052 167 12612750207901106458", "504843 32 17203041989010171591", "5104073 3 18190172400134927120", "5385378 56 17385999529871124298", "59755656 520 16225769640436091163", "636775 72 18341614751654683361", "7226269 152 18410292489417692849", "999808 66 10953748776985798109" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47808, 10, -2 }, { 2449, 10, -2 }, { 172, 10, -2 }, { 109, 10, -2 }, { 19, 10, -1 }, { 3, 10, -2 }, { 5, 10, -2 }, { -872, 10, -2 }, { 614, 10, -2 }, { 142, 10, -2 }, { 12, 10, -2 }, { 8, 10, -2 }, { -1, 10, -2 }, { 204, 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 { 101061, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2657, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 152, 37, 178, 156, 137, 176, 119, 76, 47, 171, 121, 141, 187, 173, 38, 6, 85, 159, 146, 66, 53, 166, 30, 39, 132, 84, 19, 135, 158, 18, 96, 160, 192, 69, 130, 144, 78, 46, 117, 77, 81, 90, 9, 179, 95, 118, 191, 172, 168, 122, 86, 49, 7, 98, 44, 91, 183, 67, 45, 65, 107, 180, 15, 157, 59, 26, 184, 72, 14, 136, 175, 120, 89, 87, 181, 139, 92, 55, 12, 165, 8, 99, 126, 68, 31, 75, 149, 133, 177, 56, 83, 127, 188, 57, 28, 73, 62, 60, 190, 13, 43, 88, 186, 163, 164, 51, 182, 129, 5, 155, 106, 142, 58, 20, 79, 82, 64, 194, 147, 23, 25, 97, 108, 170, 17, 112, 103, 114, 80, 167, 143, 71, 123, 138, 110, 115, 174, 116, 41, 32, 40, 111, 162, 109, 34, 48, 104, 94, 185, 101, 131, 125, 21, 54, 93, 153, 150, 61, 33, 10, 189, 22, 169, 124, 148, 29, 24, 100, 63, 128, 102, 11, 193, 70, 105, 27, 74, 113, 145, 36, 16, 3, 161, 154, 50, 140, 52, 151, 134, 42, 4, 2, 35 } } } } }, 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 { "24", "1 -0.57", "12 0.57", "13 0.2", "14 0.17", "15 -0.15", "16 -0.15", "18 0.16", "2 -0.73", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.62", "40 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "7 0.3" } }, { 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 19 20 21 22 23 24 rings", "6 3 14 15 16 17 18 rings", "6 4 5 6 8 9 10 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }