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Showing structure for CHEM011558: Oxiranemethanamine, N,N'-(methylenedi-4,1-phenylene)bis[N-(oxiranylmethyl)-
91593 -OEChem-10091912533D 61 66 0 1 0 0 0 0 0999 V2000 7.6916 1.4477 -0.4657 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6501 -1.7258 -0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6933 -1.4478 -0.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6517 1.7259 -0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 0.0650 -0.8313 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7822 -0.0650 -0.8331 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3302 1.8187 -0.2134 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2380 -1.7315 -0.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3314 -1.8187 -0.2113 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2389 1.7314 -0.1174 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3696 1.3230 -1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4113 -1.1763 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3732 -1.3231 -1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4150 1.1762 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3692 2.8402 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0116 -3.0068 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3712 -2.8402 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0130 3.0068 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 0.0489 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5992 -0.0489 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 1.2489 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9977 -1.2489 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0306 -1.1670 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0306 1.1670 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 0.0171 1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2589 -0.0171 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 0.0001 2.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 1.2330 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8276 -1.2330 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 -1.1828 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 1.1828 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9654 1.8048 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8937 -1.4922 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9642 -1.8048 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8923 1.4922 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6315 2.0900 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9057 1.1732 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0571 -0.9993 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6853 -1.9129 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6357 -2.0901 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9117 -1.1734 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0629 0.9991 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6898 1.9128 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3521 3.2749 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7306 3.4981 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2030 -3.6075 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8995 -3.5668 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3565 -3.2749 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7308 -3.4981 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2021 3.6075 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9031 3.5669 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 2.2273 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 -2.2272 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 -2.1329 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4525 2.1329 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 -0.8654 2.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 0.8655 2.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 2.1749 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 -2.1743 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -2.1368 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 2.1364 1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 28 1 0 0 0 0 21 52 1 0 0 0 0 22 29 1 0 0 0 0 22 53 1 0 0 0 0 23 30 2 0 0 0 0 23 54 1 0 0 0 0 24 31 2 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 26 31 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91593 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 14 11 5 9 18 1 17 6 15 16 7 19 3 12 13 8 10 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 51 1 -0.3 10 -0.05 11 0.46 12 0.46 13 0.46 14 0.46 15 -0.05 16 -0.05 17 -0.05 18 -0.05 19 0.1 2 -0.3 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.14 27 0.29 28 -0.15 29 -0.15 3 -0.3 30 -0.15 31 -0.15 32 0.1 33 0.1 34 0.1 35 0.1 4 -0.3 44 0.1 45 0.1 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.84 50 0.1 51 0.1 52 0.15 53 0.15 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 7 -0.05 8 -0.05 9 -0.05 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 6 19 21 23 25 28 30 rings 6 20 22 24 26 29 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 000165C900000004 > <PUBCHEM_MMFF94_ENERGY> 107.6701 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.598 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 11818999573732839745 12082328 90 18410853274643962319 13690498 29 18272080656960209087 15064986 266 18334585650409505523 15082195 135 18262806301717789940 15183329 4 18338517434790576424 15230672 131 18342451492439643967 15301273 46 11095890358589551634 15510800 12 17131563760417153302 1577012 14 17894623739034431209 17134984 74 18131355254416375470 20105231 36 18411419553946961979 21033648 29 16660656171872272290 21521239 73 18408605864392796754 23559900 14 18201147841057260897 2838139 119 17095517387901143205 3004659 81 18341043034511636650 3633792 109 18408889512991665658 4098825 35 18409446960253398839 4107672 100 18412824665033954069 439807 62 18272934938228940111 5265222 85 18342455989143464623 5470011 282 18413388743851585526 > <PUBCHEM_SHAPE_MULTIPOLES> 604.53 26.58 3.05 1.38 0.07 0 -0.44 0 11.98 0 0.71 -0.01 0 -0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 1279.994 > <PUBCHEM_SHAPE_VOLUME> 339.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011558: Oxiranemethanamine, N,N'-(methylenedi-4,1-phenylene)bis[N-(oxiranylmethyl)-
