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Showing structure for BMDB0010356 (Estriol 3-sulfate 16-glucuronide)
151223 -OEChem-03272311283D 69 73 0 1 0 0 0 0 0999 V2000 8.8371 -0.0956 -0.6478 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 -1.0363 0.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 1.8457 -1.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9804 0.4365 0.1947 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9310 -3.1816 -0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9933 -0.2699 0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6665 -2.6390 0.6408 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5620 -0.0598 -0.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7893 2.5155 -0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8264 2.7067 1.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3517 -0.5574 -0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8843 1.3209 -0.9609 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3257 -1.0370 -1.6269 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3469 1.0470 -0.5108 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0926 -0.3092 0.0801 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5980 -0.5381 -0.0564 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8655 0.9340 -0.2712 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3473 0.5791 0.7317 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8767 -1.3095 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 2.1595 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 -0.5210 -0.6684 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8789 1.9913 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 -1.9026 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 1.2285 -2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8575 0.3591 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 -2.1251 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3895 -0.9312 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 1.4093 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4959 -0.8253 -0.2582 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7820 -1.1254 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3789 -1.9554 0.2716 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1330 1.2006 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 -0.0655 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8462 -1.7293 -0.0940 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2933 0.7142 -0.2784 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2935 -0.3076 0.2477 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5770 2.0739 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1331 -0.3105 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 -0.4937 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 1.1137 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 0.4810 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 -2.2124 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5234 -1.6110 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 3.1451 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 2.1503 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5401 -0.5929 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 2.2218 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 2.7532 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8584 -1.9562 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 -2.7137 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 1.1752 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 0.4749 -2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3938 2.2086 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 -2.3692 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 -2.9919 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 1.6787 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3941 2.4115 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5131 -0.8554 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1899 -2.1168 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2645 -2.0491 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7977 2.0344 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0193 -1.9436 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2842 0.7858 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4259 -0.2093 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4354 -3.9032 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4373 -3.5394 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4580 -0.1388 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9952 3.4072 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7027 -0.1743 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 1 12 2 0 0 0 0 1 13 2 0 0 0 0 2 21 1 0 0 0 0 2 29 1 0 0 0 0 3 17 1 0 0 0 0 3 56 1 0 0 0 0 4 29 1 0 0 0 0 4 35 1 0 0 0 0 5 31 1 0 0 0 0 5 65 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 66 1 0 0 0 0 8 36 1 0 0 0 0 8 67 1 0 0 0 0 9 37 1 0 0 0 0 9 68 1 0 0 0 0 10 37 2 0 0 0 0 11 69 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 30 1 0 0 0 0 28 32 2 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 33 2 0 0 0 0 30 59 1 0 0 0 0 31 34 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 34 36 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 151223 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 5 36 20 23 38 19 26 41 29 12 37 24 16 44 21 2 11 6 43 10 34 18 33 4 15 22 45 39 31 3 9 13 7 42 17 8 35 27 32 14 25 40 30 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 1.67 10 -0.57 11 -0.68 12 -0.65 13 -0.65 17 0.28 18 0.14 2 -0.56 21 0.28 25 -0.14 26 0.14 27 -0.14 28 -0.15 29 0.56 3 -0.68 30 -0.15 31 0.28 32 -0.15 33 0.08 34 0.28 35 0.34 36 0.28 37 0.66 4 -0.56 5 -0.68 56 0.4 57 0.15 59 0.15 6 -0.27 61 0.15 65 0.4 66 0.4 67 0.4 68 0.5 69 0.5 7 -0.68 8 -0.68 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 22 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 3 9 10 37 anion 4 1 11 12 13 anion 5 14 15 17 19 21 rings 6 14 15 16 18 20 22 rings 6 16 18 23 25 26 27 rings 6 25 27 28 30 32 33 rings 6 4 29 31 34 35 36 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00024EB700000001 > <PUBCHEM_MMFF94_ENERGY> 115.4068 > <PUBCHEM_FEATURE_SELFOVERLAP> 111.951 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18120932807244071418 100830 39 18412542090366572969 10299344 5 18187363238114978242 10580692 12 18412544306310767011 10674148 151 18410288121641343784 11135609 99 18116717516325119259 11315181 36 18260546728424235923 12013929 2 18343301435737385345 12013929 94 18337112383701309667 12104220 1 18339919330272579029 12133447 93 18340778052710288276 13383665 225 18189071828125171660 13811026 1 18272369771612964279 13885169 127 18412824681564768953 14040222 383 18260266386470267763 14251764 18 18335698338854221689 14294032 229 18114179675430256124 14394314 77 18187925041628974017 14856354 85 17749108928760393231 15021287 119 17385445428040656917 15064986 96 17560804278027463206 15131766 46 13971677414111587986 15183329 4 15574427730748727627 15301273 46 17846781793592443326 15361156 5 18041002860064314421 15510794 2 18202565065007412838 15849732 13 18131631196694214294 15980000 95 17458346338148188692 16087824 20 18339641123549858577 18608769 82 18409725158360116044 19841028 212 18263077735256421450 20105231 36 18131073736458661894 21130935 74 18410006620193917283 21267235 1 18412262857219768176 21792961 116 17346883321296331146 21792965 68 17489317331067696201 23522609 53 18042427801338391261 24771293 8 18259987046038821109 335352 9 18410006650616754127 335507 130 18341613754398720839 3383291 50 17822577222430142163 350125 39 18410288112255232696 4017518 198 17704352178033008415 4073 2 18187646950733253619 4325135 7 18040716966119786996 4353968 344 18130496510492397615 4625314 4 18409730681867224958 5028188 123 18341614862927148558 5104073 3 18339909450944958747 6009941 240 18334856100521444617 6086070 43 16629942414004162961 6201320 215 14763802818936897555 6691757 9 13973682870852446607 9831232 110 18131079221242383118 > <PUBCHEM_SHAPE_MULTIPOLES> 694.86 29.35 2.62 1.04 17.26 0.11 0.29 2.41 0.88 -4.52 -0.22 1.08 -0.23 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 1487.589 > <PUBCHEM_SHAPE_VOLUME> 386.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0010356 (Estriol 3-sulfate 16-glucuronide)
