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Showing structure for CHEM022108: Carboprost Tromethamine
35023177 -OEChem-12252222523D 62 62 0 1 0 0 0 0 0999 V2000 -2.4093 3.9568 0.5713 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1247 1.6493 -2.2617 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8226 -2.0586 0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 -4.2838 -1.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 -2.0781 -1.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6514 1.6672 0.0691 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1173 1.7710 0.1587 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0637 3.0516 -0.4710 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2313 2.5178 -1.1357 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8468 3.5989 -1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 1.2744 1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5923 0.4640 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 0.1721 1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8235 1.1841 1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 -1.1271 1.5438 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6912 -0.9154 1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 -1.7602 2.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5709 0.1189 1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2357 -0.4398 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7638 -0.3152 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 -1.2009 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3124 0.1843 -1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4199 -1.6316 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8536 -2.9874 -1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8332 0.2180 -1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3418 -3.0302 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9067 0.9168 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 2.4271 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9352 2.9575 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 2.9371 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 4.5294 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 3.8095 -2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0449 1.9887 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9037 0.3260 1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 -0.2765 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 4.8028 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3289 2.1742 -3.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 0.9325 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3516 2.0928 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 -0.2096 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1809 -1.8715 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -2.7402 3.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 -1.9323 2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 -1.1292 3.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6534 0.2043 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 -1.1366 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7999 0.5348 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 -2.3205 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0819 0.3677 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2027 -1.2945 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3436 -1.9573 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9057 -1.2102 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9255 1.1884 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9694 -0.4704 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5149 -1.6780 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 -0.8643 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2241 -3.2455 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2039 -3.7539 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2480 -0.7806 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2059 0.5801 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2089 0.8852 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 -4.3175 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 36 1 0 0 0 0 2 9 1 0 0 0 0 2 37 1 0 0 0 0 3 15 1 0 0 0 0 3 48 1 0 0 0 0 4 26 1 0 0 0 0 4 62 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 18 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 35023177 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 49 50 9 88 102 94 46 117 124 122 28 52 91 121 103 2 90 8 89 40 39 59 105 53 41 65 44 63 14 118 51 82 107 115 47 29 22 19 77 70 35 96 87 31 16 83 18 113 71 114 11 119 25 60 66 85 99 110 92 84 38 37 112 80 5 36 111 106 13 23 73 81 15 75 58 116 33 42 57 55 24 21 86 34 20 3 78 109 79 100 56 27 61 101 72 62 108 104 12 17 97 120 48 67 32 68 69 4 30 93 98 45 7 6 95 26 64 54 123 76 74 10 43 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.68 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 18 -0.29 2 -0.68 21 0.14 24 0.06 26 0.66 3 -0.68 35 0.15 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.65 45 0.15 48 0.4 5 -0.57 62 0.5 7 0.14 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 26 anion 4 16 19 20 22 hydrophobe 4 18 21 23 24 hydrophobe 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0216694900000001 > <PUBCHEM_MMFF94_ENERGY> 41.0112 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.031 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 18200311159773451335 10291535 26 10881407516862137701 10871710 139 18334011657878751795 11014199 57 18052811743780368891 11069576 57 16761945622237809711 11315621 246 18342177786852491446 11552529 35 18271797970022356785 11621639 254 18041858328088965172 12100795 323 17978785710559132923 12539765 74 17544465367772761757 12553582 1 18262785363456602331 12788726 201 18335689538197616434 13004483 165 18119217680916205233 13009979 54 18056481875302650459 13911987 19 17095521824834572818 14117953 113 18343297085937873855 14251757 5 18341048605279794286 14767858 380 17894919559418038646 14840074 17 18335704910238515833 14932701 244 13984653733561058679 20775530 9 18194664081524047715 21120745 212 18411136969549481308 23598288 3 18043798789057707752 3027735 51 17695025996341945383 > <PUBCHEM_SHAPE_MULTIPOLES> 505.72 12.45 4.59 2.07 25.16 0.47 0.47 -3.96 -3.29 -6.26 -2.13 0.43 -0.78 -2.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 989.249 > <PUBCHEM_SHAPE_VOLUME> 302.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022108: Carboprost Tromethamine
