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Showing structure for CHEM044327: 17a-hydroxy-2-(hydroxymethylene)pregn-4-en-20-yn-3-one
3034680 -OEChem-10101915413D 53 56 0 1 0 0 0 0 0999 V2000 5.2133 -1.1351 -0.6828 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4809 0.6527 1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2021 -1.5909 -0.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 0.7805 0.1061 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8439 -0.4796 -0.5089 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7647 1.0226 -0.3868 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1156 -0.2133 -0.0253 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6236 -0.0408 -0.4581 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0018 -1.6979 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 -0.3767 0.0796 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5269 -1.5443 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2427 1.8687 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 2.2888 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 1.1380 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 -0.4447 -2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1489 1.3251 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 2.5197 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 -1.1794 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 -0.1225 -1.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3767 -0.8104 1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3621 1.5109 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9254 -0.9182 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3621 0.4245 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8563 -1.8141 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4523 -1.1634 2.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1294 0.6477 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 1.1648 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1139 -0.2674 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 -1.8333 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -2.6177 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -1.6368 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 -2.3952 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 2.6658 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 2.3306 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 3.1638 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 2.2118 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 1.3559 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1729 1.5080 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 0.3729 -2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 -1.3779 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9398 -0.3275 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 2.7388 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6518 3.4171 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 -1.3058 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2486 -2.1358 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 0.5800 -2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5808 -1.1258 -2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 0.1092 -2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9221 -2.0631 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6959 2.4981 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6204 -2.8146 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5184 -1.4765 3.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6335 -2.4088 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 49 1 0 0 0 0 2 23 2 0 0 0 0 3 24 1 0 0 0 0 3 53 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 3 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3034680 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 10 0.48 16 -0.28 17 0.14 18 0.14 2 -0.57 20 -0.2 21 -0.14 22 -0.12 23 0.54 24 -0.07 25 -0.18 3 -0.53 49 0.4 50 0.15 51 0.15 52 0.18 53 0.45 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 donor 5 4 5 10 12 14 rings 6 4 5 6 7 9 11 rings 6 6 7 8 13 16 17 rings 6 8 16 18 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 8 > <PUBCHEM_CONFORMER_ID> 002E4E3800000002 > <PUBCHEM_MMFF94_ENERGY> 84.1096 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.763 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18127681631275132018 10366900 7 17894920624280024922 10447042 23 18261100911305063814 11796584 16 15936402373255409545 12107183 9 17764598620632845179 12166972 35 17748827427580895044 12236239 1 17846222172027764071 12403259 118 18272646831685327529 12422481 6 18271528580925023107 12553582 1 18411411779037394988 12596602 18 17489309706635452179 12633257 1 18408610262101431355 12788726 201 18262244300361375848 12839892 36 18340759364780601499 12892183 10 16917356904887662193 13140716 1 18340766047954948672 13224815 77 18410853261337144844 13533116 47 17603579708232241986 13544653 18 17967535692261762101 13583140 156 17532069692665147006 13675066 3 17632294562297702726 13862211 1 18410009957562496451 14178342 30 18124593072905467720 14341114 328 18410015420496808891 14787075 74 18336270123365596817 14790565 3 18268720586989323861 15196674 1 18412830200344750869 15788980 27 17022619767222051047 15927050 60 17334779072521919501 17349148 13 18113336396949955778 17492 89 18264483997368703226 17857418 61 18186795876966465083 1813 80 17821736034944540389 18681886 176 18413112779919269556 19862831 5 12324241654864423103 200 152 13118004417956977869 20028762 73 18271804657102463247 20261772 1 18060418040539963446 21033648 29 16845566479316749803 21267235 1 18340497724036326999 21421861 104 18188773825491878498 22122407 14 14836412419441376939 22182313 1 17915745279693846052 23366157 5 17971477544290015501 23402539 116 18411417311118614191 23522609 53 18045533904396251764 23557571 272 18131078112322921742 23559900 14 18055640516604660630 2838139 119 14906503966682718049 3004659 81 18260832600476760436 335352 9 18411987945022041125 3411729 13 18126842927131058360 34797466 226 16271375230413419945 350125 39 18412831287515075076 3680242 22 18335140864662460410 3886686 26 17184731508456145362 4340502 62 15195572315963761063 5104073 3 18411985792910915617 5283173 99 18041265579446572669 > <PUBCHEM_SHAPE_MULTIPOLES> 496.88 11.83 2.21 1.45 5.31 0.74 -0.16 -4.24 -3.29 0.6 -0.16 -1.5 -0.47 -0.85 > <PUBCHEM_SHAPE_SELFOVERLAP> 1072.413 > <PUBCHEM_SHAPE_VOLUME> 269.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044327: 17a-hydroxy-2-(hydroxymethylene)pregn-4-en-20-yn-3-one
