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Showing structure for CHEM043958: Tritoqualine
72145 -OEChem-09282123013D 68 72 0 1 0 0 0 0 0999 V2000 0.6892 -1.5034 0.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9153 1.8194 1.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6254 1.0308 1.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6202 -0.7729 0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5602 2.1533 0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2483 1.5438 -0.2278 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4321 -3.5130 1.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1215 -1.0464 0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 -0.2173 -1.8104 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.3214 -3.1191 0.6321 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 0.3403 -0.5946 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3560 -0.1180 0.6435 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6197 0.0085 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 -1.6166 -2.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 -1.0564 -1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 -1.8260 -2.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0976 -0.1512 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.7525 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 -1.4467 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7552 0.6159 -2.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 -1.3629 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 0.8712 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7327 0.4174 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4159 -2.3128 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.6118 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 -1.7921 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 0.5551 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7902 -0.7687 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8198 0.2707 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0392 3.1003 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 2.9567 1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5184 1.8173 -1.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9077 -0.9770 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 4.3343 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5464 2.9250 -1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3465 -1.3002 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 1.4302 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 0.4455 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 -1.9727 -2.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 -2.2995 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7253 -1.5126 -3.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 -2.8972 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 0.7345 -3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 0.1963 -3.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3283 1.6144 -2.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0344 -2.1648 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1693 -0.1837 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5931 0.9537 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3018 -3.3433 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 -3.8556 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 3.4128 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 3.0924 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 3.8206 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5272 3.0371 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8581 2.4966 1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 0.9163 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 2.1276 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8492 0.0308 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5347 -1.6937 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9505 4.9741 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6602 4.8087 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0117 4.2681 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4707 2.6342 -1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1806 3.8304 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7776 3.1615 -2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9803 -1.2542 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4228 -2.3012 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7321 -0.5968 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 30 1 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 5 22 1 0 0 0 0 5 31 1 0 0 0 0 6 27 1 0 0 0 0 6 32 1 0 0 0 0 7 24 2 0 0 0 0 8 28 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 26 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 27 2 0 0 0 0 23 25 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 34 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 35 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 36 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 72145 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 7 19 11 14 16 23 20 15 9 18 24 12 6 21 13 22 5 3 8 4 10 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.43 10 -0.9 11 0.41 12 0.42 13 -0.14 14 0.27 15 -0.14 16 0.14 17 -0.14 18 0.08 19 0.09 2 -0.36 20 0.27 21 -0.15 22 0.08 23 0.08 24 0.63 25 0.08 26 0.1 27 0.08 28 0.08 29 0.56 3 -0.36 30 0.28 31 0.28 32 0.28 33 0.28 4 -0.36 46 0.15 49 0.4 5 -0.36 50 0.4 6 -0.36 7 -0.57 8 -0.36 9 -0.81 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 5 1 12 17 19 24 rings 5 3 4 23 25 29 rings 6 13 15 18 21 23 25 rings 6 17 19 22 26 27 28 rings 6 9 11 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 000119D100000001 > <PUBCHEM_MMFF94_ENERGY> 147.7737 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.405 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18129933581976623042 11578080 2 17389652004007586292 11646440 116 18338248136621312563 11828532 37 18117566347680441179 12107698 1 18410853300392861920 12166972 35 17749113326310915549 12236239 1 16805324413490030878 12633257 1 18411429431537507248 13402501 40 18343864420319642024 13642711 20 18266154181205854901 13811026 1 18342171151106731384 140371 6 18342468031736156544 14294032 229 17168981181046409453 14725015 67 18413384332878150168 15849732 13 16878224250878747298 17349148 13 17458355155599351811 1813 80 15647052638823053742 21033648 29 18334284383806867312 21279426 13 18337672988765857686 21781051 124 17314531390404497059 23557571 272 18410866447034404191 23559900 14 18341895173751313752 3633792 109 11314299569140797895 392239 28 18412271635827213465 469060 322 17968961716357980377 57527452 28 17240480329696755050 6004065 56 18058170699619963779 7226269 152 18409729543073365072 > <PUBCHEM_SHAPE_MULTIPOLES> 683.95 14.19 3.65 1.84 0.1 2.39 1.37 -0.52 -3.17 3.03 -0.82 -0.21 0.04 3.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 1496.385 > <PUBCHEM_SHAPE_VOLUME> 373.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043958: Tritoqualine
