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Showing structure for CHEM019805: PharmaGSID_48509
10287749 -OEChem-10091914273D 69 72 0 1 0 0 0 0 0999 V2000 4.8810 1.0270 -2.0843 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7678 -1.1152 -0.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 -0.4166 0.4988 N 0 0 1 0 0 0 0 0 0 0 0 0 3.3392 1.1105 -0.3483 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0998 -1.1610 0.4628 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6003 0.5267 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7707 0.2316 0.1422 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7805 0.0563 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 0.6641 -1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 0.9775 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2491 1.5727 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0169 1.4367 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 -0.7615 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2753 -1.5840 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 2.1851 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 0.3996 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -0.1024 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 0.8730 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4536 1.2792 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 -2.7858 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6490 -1.1270 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0357 0.8952 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8188 -1.6451 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1526 0.3010 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4145 -0.8994 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7363 1.8408 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8146 -4.0198 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6851 -0.3306 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8457 1.0395 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0377 -0.4680 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 1.5241 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 0.5930 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 0.0393 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 -0.9622 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 1.0845 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 -0.2813 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 1.9837 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7899 0.5825 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 1.6161 -2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 2.5958 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 1.1005 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2444 2.2047 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9237 -1.4181 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9316 -1.2737 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 -1.9038 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 -1.4059 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5361 2.9185 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 2.7384 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5364 0.8383 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 -3.0098 1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 -2.7881 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5629 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 -1.4760 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2207 0.6257 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0766 1.9905 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7013 -1.3462 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8213 -2.7404 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1239 0.6186 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0923 0.6827 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2992 -1.9723 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8753 2.9106 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2226 -1.5018 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 -4.8932 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -4.2455 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2096 -3.8779 -1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8019 1.5488 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3077 -0.0141 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0816 0.2501 -1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7842 -1.2413 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 28 1 0 0 0 0 2 30 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 62 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 20 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 49 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 2 0 0 0 0 25 60 1 0 0 0 0 26 29 2 0 0 0 0 26 61 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10287749 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 89 80 85 93 57 24 27 76 106 19 82 43 99 47 70 83 112 79 63 90 55 31 95 56 104 34 59 94 50 38 29 23 58 12 102 91 98 96 45 78 53 17 97 108 105 46 49 13 62 109 110 68 11 65 87 81 28 14 36 32 4 21 73 86 69 40 101 41 107 66 103 2 44 8 64 75 111 92 15 72 77 10 30 61 113 25 42 67 7 5 71 35 100 22 84 52 20 37 3 16 60 88 26 33 74 54 1 39 48 9 18 51 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.57 10 0.3 11 0.3 13 0.14 14 0.27 15 0.14 16 0.06 17 -0.14 18 0.57 19 -0.14 2 -0.36 23 0.27 24 0.27 25 -0.15 26 -0.15 28 0.08 29 -0.15 3 -0.81 30 0.28 4 -0.66 5 -0.9 6 0.27 60 0.15 61 0.15 62 0.36 66 0.15 7 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 cation 1 5 cation 1 5 donor 6 17 19 25 26 28 29 rings 6 4 6 8 9 10 11 rings 6 5 16 21 22 23 24 rings 6 7 12 13 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 009CFA8500000006 > <PUBCHEM_MMFF94_ENERGY> 87.0467 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.767 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17275099553299519824 10299344 5 18334575728934480472 10670039 82 18410853235968793977 11135926 11 18339641145313884141 11638347 137 16271931485356638334 11719270 70 18343301444301453094 11796584 16 18343308106829366070 11991303 11 17968659436238356319 12166972 35 18408324401710663697 12236239 1 18187086165168840912 12516196 113 8862942767058369485 12592606 108 18334858282370378274 13692114 37 18130777997167853126 13914758 101 17894630327451297413 14068700 675 18341897402740224353 14251764 18 18408042905685591932 14251764 46 18334575746573324409 15131766 46 16084206543286181204 15183329 4 18336558148547216148 15276724 80 17458348554952284100 15301273 46 13479132393270552272 15419008 47 16702016457229077224 1577012 14 18261405437482535124 15840311 113 17022907894813129069 15849732 13 18186238433261291950 16120349 18 18260266387308959212 18681886 176 18410006663322782313 19309040 13 16373571585774348310 19611394 137 17823996713288979139 20238998 120 11169913883576728383 21150785 3 18260546731664187921 21267235 1 18343302609392351673 21315759 40 18407762529724851213 21521721 280 12607398893050645236 21781051 124 18337115674078781899 23559900 14 18129092489334951456 23569917 315 18408610266566139011 249057 25 18336279980295273636 249057 3 18336266829537182900 335352 9 18409449210905874468 3383291 50 18273216417099873291 350125 39 18411979131168556563 4017518 198 18131358492927939982 4073 2 17968945326836073394 4325135 7 18335138700995890389 4339292 15 17203034288998440031 5028188 123 13695882432353920826 504579 68 17894624860173778697 5085150 59 18273495675978986958 5283156 175 18409449180999495161 59755656 215 18272655640774015111 59755656 520 18409442618252920743 6081469 158 17967529074028740221 6394761 36 15068621582582102357 6691757 9 18201730569313916122 99344 41 18411137991814780263 > <PUBCHEM_SHAPE_MULTIPOLES> 590.7 24.53 2.51 1.09 2.47 2.44 0.2 0.38 0.66 -1.05 0.21 1.17 -0.26 -1.68 > <PUBCHEM_SHAPE_SELFOVERLAP> 1234.127 > <PUBCHEM_SHAPE_VOLUME> 332.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019805: PharmaGSID_48509
