123.4 0.2 1 0.2 -0.3 0.1 0.2 -0.3 0.1 1 123.4 123.4 C 4.500 4.500 4.500 90 90 90 9.4620 8.3920 5.2210 90.0000 110.1800 90.0000 2000-08-27 C 10.62 -9.0918 C 10.62 -10.0442 C 9.7951 -8.6156 C 9.7951 -10.5204 C 8.9703 -9.0918 C 8.9703 -10.0442 C 12.2697 -9.0918 C 12.2697 -10.0442 N 11.4448 -10.5204 C 13.9193 -9.0918 C 13.9193 -10.0442 C 13.0944 -8.6156 C 13.0944 -10.5204 C 13.0944 -11.5995 C 11.4449 -8.6156 C 11.445 -7.6632 N 13.0945 -7.6633 C 14.8779 -7.6692 C 14.8817 -10.5999 H 12.269 -10.8259 H 13.1004 -9.5778 H 13.9199 -10.9525 C 15.4379 -11.5619 C 15.4344 -12.5871 a1 a3 2 a2 a4 2 a3 a5 1 a4 a6 1 a5 a6 2 a7 a1 1 a8 a9 1 a9 a2 1 a1 a2 1 a10 a11 1 a12 a10 1 a11 a13 1 a13 a8 1 a7 a8 1 a13 a14 1 W a7 a15 1 W a12 a7 1 a16 a15 1 a17 a12 1 a17 a16 1 a18 a17 1 a19 a11 1 a19 a18 1 a8 a20 1 W a12 a21 1 H a11 a22 1 H a19 a23 1 W a24 a23 1 -40.19507 C4, C 0.0 0.0 0.0 H -0.629118 0.629118 0.629118 H 0.629118 -0.629118 0.629118 H 0.629118 0.629118 -0.629118 H -0.629118 -0.629118 -0.629118 a24669796 a4461550 1 a26715004 a4461550 1 a7224672 a4461550 1 a25142878 a4461550 1 {637, 741, 742, 920} 4f000052 -56.18384 N3, N 0.0 0.0 0.116489 H 0.0 0.939731 -0.271808 H 0.813831 -0.469865 -0.271808 H -0.813831 -0.469865 -0.271808 a13582581 a25253977 1 a11649632 a25253977 1 a5256233 a25253977 1 {393, 741, 897} b4c -76.00981 O2, O 0.0 0.0 0.119262 H 0.0 0.763239 -0.477047 H 0.0 -0.763239 -0.477047 a914691 a6175092 1 a5298332 a6175092 1 {282, 741, 897} 1400054c -100.00229 F1, F 0.0 0.0 0.093389 H 0.0 0.0 -0.840502 a32960703 a11924794 1 {721, 741, 742} 180052 -76.81560 C1C1, 2-1 C 0.0 0.0 0.60808 C 0.0 0.0 -0.60808 H 0.0 0.0 -1.67399 H 0.0 0.0 1.67399 a18647665 a12067688 3 a12926414 a18647665 1 a22862399 a12067688 1 {41, 616, 637, 741, 742, 873} 40001452 -78.03107 C2C2, 2-1 C 0.0 0.0 0.66748 C 0.0 0.0 -0.66748 H 0.0 0.922832 1.237695 H 0.0 -0.922832 1.237695 H 0.0 0.922832 -1.237695 H 0.0 -0.922832 -1.237695 a11468767 a15401342 2 a18916478 a15401342 1 a1012673 a15401342 1 a7901508 a11468767 1 a25771774 a11468767 1 {133, 588, 637, 741, 742, 920, 1011} 4f80a032 -79.22854 C3C3, 2-1 C 0.0 0.0 0.762209 C 0.0 0.0 -0.762209 H 0.0 1.018957 1.157229 H -0.882443 -0.509479 1.157229 H 0.882443 -0.509479 1.157229 H 0.0 -1.018957 -1.157229 H -0.882443 0.509479 -1.157229 H 0.882443 0.509479 -1.157229 a3317565 a29140465 1 a24418135 a29140465 1 a24893089 a29140465 1 a21491205 a29140465 1 a22781544 a3317565 1 a33353934 a3317565 1 a19230370 a3317565 1 {544, 637, 719, 741, 742, 920} 4f06005b -92.87018 C1N, 2-1 C 0.0 0.0 -0.511747 N 0.0 0.0 0.664461 H 0.0 0.0 -1.580746 a25062038 a8831815 3 a8889804 a8831815 1 {615, 637, 741, 742, 992} 40000542 -113.86371 C2O, 2-1 O 0.0 0.0 0.683501 C 0.0 0.0 -0.536614 H 0.0 0.93439 -1.124164 H 0.0 -0.93439 -1.124164 a31436753 a7306473 2 a9424533 a31436753 1 a21219507 a31436753 1 {590, 637, 741, 742, 874, 920} 4f02b852 -115.03419 C3O1, 2-1 C -0.047131 0.664389 0.0 O -0.047131 -0.758551 0.0 H -1.092995 0.969785 0.0 H 0.878534 -1.048458 0.0 H 0.437145 1.080376 0.891772 H 0.437145 1.080376 -0.891772 a7785463 a10062600 1 a21548172 a10062600 1 a7145547 a7785463 1 a3912376 a10062600 1 a22172750 a10062600 1 {632, 633, 637, 741, 742, 827, 897, 916, 920} 39f0004c -111.16800 N2N2, 2-1 N 0.0 0.71896 -0.077687 N 0.0 -0.71896 -0.077687 H 0.211082 1.092752 0.847887 H -0.948214 1.005026 -0.304078 H -0.211082 -1.092752 0.847887 H 0.948214 -1.005026 -0.304078 a23710309 a28061596 1 a6744085 a28061596 1 a970341 a28061596 1 a1073282 a23710309 1 a19930840 a23710309 1 {16, 393, 741, 897, 1004} b4c -150.76011 O1O1, 2-1 O 0.0 0.734058 -0.05275 O 0.0 -0.734058 -0.05275 H 0.839547 0.880752 0.422001 H -0.839547 -0.880752 0.422001 a15532856 a26194423 1 a7237831 a26194423 1 a11423854 a15532856 1 {281, 537, 741, 897, 931} 18000534 -187.62841 OOC, 3-1-2 C 0.0 0.0 0.0 O 0.0 0.0 1.178658 O 0.0 0.0 -1.178658 a2704014 a19537476 2 a13673945 a19537476 2 {37, 590, 741, 742} 28072 1.534 C -0.0187 1.5258 0.0104 C 0.0021 -0.0041 0.0020 C 1.3951 2.0474 -0.0000 C -1.4117 -0.5257 0.0127 N 0.6897 -0.4778 -1.2066 C 1.7939 3.4511 0.0035 N 2.4794 1.3258 -0.0088 O -1.8061 -1.2208 -0.8935 O -2.2329 -0.2181 1.029 C 3.202 3.4625 -0.0099 C 1.0919 4.6617 0.0167 N 3.607 2.1534 -0.0172 C 3.8763 4.6812 -0.0099 C 1.7794 5.8405 0.0164 C 3.169 5.8496 0.0032 H -0.5459 1.8868 -0.8726 H -0.5289 1.8773 0.9072 H 0.5293 -0.3651 0.8851 H 0.1697 -0.1216 -1.9945 H 1.5905 -0.0237 -1.2245 H -3.1401 -0.5528 1.0358 H 0.012 4.663 0.0267 H 4.5281 1.8493 -0.0241 H 4.9561 4.7023 -0.0197 H 1.2385 6.7752 0.0266 H 3.6962 6.7922 0.0032 a1 a2 1 a1 a3 1 a1 a16 1 a1 a17 1 a2 a5 1 H a2 a4 1 a2 a18 1 W a3 a6 1 a3 a7 2 a4 a9 1 a4 a8 2 a5 a19 1 a5 a20 1 a6 a10 2 a6 a11 1 a7 a12 1 a9 a21 1 a10 a13 1 a10 a12 1 a11 a14 2 a11 a22 1 a12 a23 1 a13 a15 2 a13 a24 1 a14 a15 1 a14 a25 1 a15 a26 1 W W name="builtin" type="xsd:string"in 2-acetoxybenzoic acid acetylsalicylic acid 70.123 80.456 90.789 7732-18-5 Water Oxidane S1265-1532(1999)5;79;84;0 S1265-1532[1999].82 .273670E+03 .278140E+03 .283120E+03 .293100E+03 .298110E+03 .303110E+03 .313100E+03 .323110E+03 .333120E+03 .343110E+03 .353050E+03 .363060E+03 .636857E+03 .874571E+03 .123160E+04 .233444E+04 .316478E+04 .424128E+04 .737450E+04 .123288E+05 .199838E+05 .312069E+05 .470181E+05 .691156E+05 O2, O a1 2 H H a1 a1_h1 1 a1 a1_h2 1 {282, 741, 897} 1400054c 56-23-5 Tetrachloromethane Carbon tetrachloride Cl*4C, 5-1-2-3-4 C a1 2.5030 2.2944 0 Cl a2 1.5991 1.2167 0 Cl a3 3.6849 1.3210 0 Cl a4 1.3210 3.2677 0 Cl a5 3.4763 3.4763 0 a1 a2 1 a1 a3 1 a1 a4 1 a1 a5 1 {256, 433, 742, 947, 973} 7407d7 75-73-0 Tetrafluoromethane Perfluoromethane Freon 14 Carbon tetrafluoride S0044-2313(1931)201;245;258;0 D0003-0015[2000].152 .140700E+03 .162900E+04 F*4C, 5-1-2-3-4 F a1 2.0 1.0 0 C a2 1.0 1.0 0 F a3 1.0 2.0 0 F a4 1.0 0.0 0 F a5 0.0 1.0 0 a1 a2 1 a3 a2 1 a2 a4 1 a2 a5 1 {637, 742, 764} 800007d2 75-46-7 Trifluoromethane Fluoroform Freon 23 R 23 FFFC1, 4-1-2-3 F a1 1.7158 1.514 0 C a2 0.8579 1.0093 1 F a3 0.8579 0.0 0 F a4 0.0 1.514 0 H a1 a2 1 a2 a3 1 a4 a2 1 a2 a2_h1 1 {637, 741, 742, 764} 80000052 74-90-8 Hydrogen cyanide Hydrocyanic acid Prussic acid C1N, 2-1 C a1 1.05 0.0 1 N a2 2.0 0.0 0 H a1 a2 3 a1 a1_h1 1 {615, 637, 741, 742, 992} 40000542 75-10-5 Difluoromethane Methylene fluoride R 32 HFC 32 FFC2, 3-1-2 F a1 1.7239 0.507 0 C a2 0.8619 0.0 2 F a3 0.0 0.507 0 H H a1 a2 1 a3 a2 1 a2 a2_h1 1 a2 a2_h2 1 {637, 741, 742, 764, 920} 8f000052 1.2 100 1 0.1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 0 1 0 0 0 0 1 0 -1 0 0 0 0 -1 0 0 0 0 1 0.5 123