ZINC02763979 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -5.7361 5.0504 1.2875 C 0 0 0 0 0 0 -5.2317 3.7823 0.6319 C 0 0 0 0 0 0 -4.5834 3.8339 -0.6181 C 0 0 0 0 0 0 -4.1050 2.6515 -1.2142 C 0 0 0 0 0 0 -4.2723 1.4083 -0.5685 C 0 0 0 0 0 0 -4.9291 1.3538 0.6844 C 0 0 0 0 0 0 -5.4054 2.5411 1.2759 C 0 0 0 0 0 0 -5.1137 0.0847 1.3913 C 0 0 0 0 0 0 -6.1576 -0.7791 1.2054 C 0 0 0 0 0 0 -6.0196 -2.1815 2.2158 S 0 0 0 0 0 0 -4.5045 -1.6230 2.9102 C 0 0 0 0 0 0 -4.1832 -0.3855 2.3801 C 0 0 0 0 0 0 -3.0012 0.3737 2.7737 C 0 0 0 0 0 0 -2.9605 1.1416 3.7401 O 0 0 0 0 0 0 -1.9866 0.2020 1.9031 O 0 0 0 0 0 0 -0.6977 0.7222 2.1835 C 0 0 0 0 0 0 0.3315 -0.2274 1.5601 C 0 0 0 0 0 0 -0.5845 2.1438 1.6102 C 0 0 0 0 0 0 -3.7863 -2.3206 3.8390 N 0 0 0 0 0 0 -3.9028 -3.5987 4.2447 C 0 0 0 0 0 0 -4.7510 -4.3710 3.7899 O 0 0 0 0 0 0 -3.0134 -4.0800 5.4311 C 0 0 1 0 0 0 -3.4668 -3.6266 6.3118 H 0 0 0 0 0 0 -3.0207 -5.6304 5.5892 C 0 0 2 0 0 0 -3.9582 -6.1148 5.3140 H 0 0 0 0 0 0 -2.5588 -6.0229 7.0082 C 0 0 0 0 0 0 -1.0432 -5.7594 6.9629 C 0 0 0 0 0 0 -0.8459 -5.2089 5.5391 C 0 0 1 0 0 0 0.1877 -5.2653 5.1935 H 0 0 0 0 0 0 -1.8276 -6.0573 4.7396 C 0 0 0 0 0 0 -1.4667 -3.7886 5.4587 C 0 0 1 0 0 0 -1.2215 -3.2359 6.3654 H 0 0 0 0 0 0 -0.8939 -2.9324 4.3180 C 0 0 0 0 0 0 -0.1644 -3.4578 3.4524 O 0 0 0 0 0 0 -3.7279 0.1464 -1.2159 C 0 0 0 0 0 0 -6.8027 5.1726 1.0991 H 0 0 0 0 0 0 -5.5785 5.0113 2.3659 H 0 0 0 0 0 0 -5.2137 5.9266 0.9032 H 0 0 0 0 0 0 -4.4421 4.7790 -1.1216 H 0 0 0 0 0 0 -3.5997 2.7044 -2.1671 H 0 0 0 0 0 0 -5.8933 2.4906 2.2391 H 0 0 0 0 0 0 -6.9930 -0.6764 0.5326 H 0 0 0 0 0 0 -0.5290 0.7437 3.2621 H 0 0 0 0 0 0 0.2002 -0.3111 0.4820 H 0 0 0 0 0 0 1.3490 0.1054 1.7603 H 0 0 0 0 0 0 0.2282 -1.2278 1.9843 H 0 0 0 0 0 0 -1.3132 2.8090 2.0740 H 0 0 0 0 0 0 0.4062 2.5592 1.7923 H 0 0 0 0 0 0 -0.7652 2.1498 0.5353 H 0 0 0 0 0 0 -2.9013 -1.8917 4.1517 H 0 0 0 0 0 0 -2.7579 -7.0772 7.2025 H 0 0 0 0 0 0 -3.0606 -5.4390 7.7803 H 0 0 0 0 0 0 -0.4854 -6.6868 7.0967 H 0 0 0 0 0 0 -0.7141 -5.0573 7.7296 H 0 0 0 0 0 0 -1.9031 -5.7524 3.6934 H 0 0 0 0 0 0 -1.6161 -7.1262 4.7857 H 0 0 0 0 0 0 -3.2617 0.3564 -2.1780 H 0 0 0 0 0 0 -2.9774 -0.3162 -0.5737 H 0 0 0 0 0 0 -4.5279 -0.5764 -1.3765 H 0 0 0 0 0 0 -1.2252 -1.7268 4.3460 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 41 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC02763979 > 22_S_20_31_24_23 > 24_R_22_30_26_25 > 28_S_31_30_27_29 > 31_R_33_22_28_32 > 37.4942 > 5.09651e-05 > 1 > 22_S_20_31_24_23 > 24_R_22_30_26_25 > 28_S_31_30_27_29 > 31_R_33_22_28_32 $$$$ ZINC03934404 3D Structure written by MMmdl. 79 83 0 0 1 0 999 V2000 6.4857 -3.1492 2.8922 C 0 0 0 0 0 0 5.8819 -1.7690 2.5712 C 0 0 2 0 0 0 6.6614 -1.1671 2.1005 H 0 0 0 0 0 0 5.4745 -1.0731 3.8780 C 0 0 0 0 0 0 4.9746 0.3514 3.6159 C 0 0 0 0 0 0 3.7982 0.4388 2.6110 C 0 0 2 0 0 0 2.4832 -0.1026 3.2312 C 0 0 0 0 0 0 1.2780 0.0293 2.2795 C 0 0 0 0 0 0 1.4725 -0.5722 0.8470 C 0 0 2 0 0 0 2.9230 -0.3634 0.3312 C 0 0 0 0 0 0 3.1810 -0.1002 -0.9656 C 0 0 0 0 0 0 2.1550 -0.0070 -2.0744 C 0 0 0 0 0 0 0.7316 -0.4353 -1.6354 C 0 0 1 0 0 0 0.8006 -1.5129 -1.5174 H 0 0 0 0 0 0 0.4305 0.0955 -0.1818 C 0 0 1 0 0 0 -1.0427 -0.2187 0.2163 C 0 0 0 0 0 0 -2.0706 0.0805 -0.8785 C 0 0 0 0 0 0 -1.7481 -0.7535 -2.1440 C 0 0 2 0 0 0 -1.5350 -1.7575 -1.7706 H 0 0 0 0 0 0 -0.3843 -0.2756 -2.7549 C 0 0 2 0 0 0 -0.0363 -1.2380 -3.9205 C 0 0 0 0 0 0 -1.1257 -1.3425 -4.9973 C 0 0 0 0 0 0 -2.4884 -1.6960 -4.4150 C 0 0 0 0 0 0 -3.2078 -2.4917 -5.0231 O 0 0 0 0 0 0 -2.9696 -0.9966 -3.1130 C 0 0 2 0 0 0 -3.7108 0.3154 -3.4744 C 0 0 0 0 0 0 -3.9906 -1.9505 -2.4004 C 0 0 0 0 0 0 -5.2179 -2.1061 -3.0953 O 0 0 0 0 0 0 -0.4515 1.1627 -3.3558 C 0 0 0 0 0 0 0.5835 1.6508 -0.1496 C 0 0 0 0 0 0 4.1019 -0.3959 1.3277 C 0 0 2 0 0 0 4.9306 0.1126 0.8320 H 0 0 0 0 0 0 4.6667 -1.8296 1.6100 C 0 0 1 0 0 0 3.9158 -2.4180 2.1249 H 0 0 0 0 0 0 5.0087 -2.5756 0.3014 C 0 0 0 0 0 0 1.2737 -2.1112 0.9985 C 0 0 0 0 0 0 3.6639 1.9613 2.2902 C 0 0 0 0 0 0 4.2362 2.4126 1.2722 O 0 0 0 0 0 0 6.9517 -3.6012 2.0176 H 0 0 0 0 0 0 7.2636 -3.0670 3.6514 H 0 0 0 0 0 0 5.7266 -3.8356 3.2678 H 0 0 0 0 0 0 4.7057 -1.6496 4.3922 H 0 0 0 0 0 0 6.3252 -1.0238 4.5580 H 0 0 0 0 0 0 5.8116 0.9438 3.2401 H 0 0 0 0 0 0 4.6859 0.8228 4.5565 H 0 0 0 0 0 0 2.2635 0.4400 4.1517 H 0 0 0 0 0 0 2.6010 -1.1410 3.5302 H 0 0 0 0 0 0 1.0594 1.0917 2.2476 H 0 0 0 0 0 0 0.4001 -0.4076 2.7541 H 0 0 0 0 0 0 4.2012 0.0923 -1.2626 H 0 0 0 0 0 0 2.1857 1.0310 -2.3973 H 0 0 0 0 0 0 2.5105 -0.6138 -2.9049 H 0 0 0 0 0 0 -1.1839 -1.2648 0.4613 H 0 0 0 0 0 0 -1.3104 0.3215 1.1251 H 0 0 0 0 0 0 -2.1090 1.1479 -1.0845 H 0 0 0 0 0 0 -3.0507 -0.1547 -0.4724 H 0 0 0 0 0 0 0.8864 -0.9237 -4.4074 H 0 0 0 0 0 0 0.1594 -2.2406 -3.5367 H 0 0 0 0 0 0 -1.2194 -0.4224 -5.5703 H 0 0 0 0 0 0 -0.8496 -2.1147 -5.7152 H 0 0 0 0 0 0 -4.4949 0.1399 -4.2120 H 0 0 0 0 0 0 -4.1960 0.7459 -2.5986 H 0 0 0 0 0 0 -3.0640 1.0795 -3.8916 H 0 0 0 0 0 0 -3.5515 -2.9399 -2.2584 H 0 0 0 0 0 0 -4.2539 -1.5998 -1.4056 H 0 0 0 0 0 0 -5.0003 -2.4217 -3.9667 H 0 0 0 0 0 0 0.5304 1.5719 -3.5779 H 0 0 0 0 0 0 -0.9746 1.2046 -4.3050 H 0 0 0 0 0 0 -0.9637 1.8824 -2.7257 H 0 0 0 0 0 0 1.6243 1.9668 -0.0671 H 0 0 0 0 0 0 0.1935 2.1485 -1.0250 H 0 0 0 0 0 0 0.0635 2.1088 0.6905 H 0 0 0 0 0 0 5.7989 -2.0626 -0.2470 H 0 0 0 0 0 0 5.3309 -3.5989 0.4845 H 0 0 0 0 0 0 4.1430 -2.6505 -0.3552 H 0 0 0 0 0 0 1.5479 -2.6650 0.1027 H 0 0 0 0 0 0 1.8861 -2.5128 1.7967 H 0 0 0 0 0 0 0.2712 -2.4079 1.2876 H 0 0 0 0 0 0 3.0432 2.6679 3.1169 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 31 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 8 49 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 22 60 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 61 1 0 0 0 26 62 1 0 0 0 26 63 1 0 0 0 27 28 1 0 0 0 27 64 1 0 0 0 27 65 1 0 0 0 28 66 1 0 0 0 29 67 1 0 0 0 29 68 1 0 0 0 29 69 1 0 0 0 30 70 1 0 0 0 30 71 1 0 0 0 30 72 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 73 1 0 0 0 35 74 1 0 0 0 35 75 1 0 0 0 36 76 1 0 0 0 36 77 1 0 0 0 36 78 1 0 0 0 37 38 2 0 0 0 37 79 1 0 0 0 M CHG 1 79 -1 M END > ZINC03934404 > 2_R_33_4_1_3 > 6_S_37_31_7_5 > 9_S_10_15_8_36 > 13_R_15_20_12_14 > 15_R_9_13_16_30 > 18_R_25_20_17_19 > 20_R_18_13_21_29 > 25_R_23_27_18_26 > 31_S_6_10_33_32 > 33_S_31_2_35_34 > 73.6201 > 8.40715e-05 > 1 > 2_R_33_4_1_3 > 6_S_37_31_7_5 > 9_S_10_15_8_36 > 13_R_15_20_12_14 > 15_R_9_13_16_30 > 18_R_25_20_17_19 > 20_R_18_13_21_29 > 25_R_23_27_18_26 > 31_S_6_10_33_32 > 33_S_31_2_35_34 $$$$