HMDB0039001 RDKit 3D Purothionin AII 73 74 0 0 0 0 0 0 0 0999 V2000 4.3430 5.2223 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 3.7308 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 3.1129 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0694 1.6188 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 0.9054 0.5916 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7516 1.2711 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 2.0269 -1.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 0.8460 -0.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 -0.3544 -0.7088 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0163 -0.1606 -1.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9863 -0.8516 0.4337 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2334 -0.0762 0.3512 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4611 -0.7260 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4465 -1.9870 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7371 -0.0314 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7744 1.3641 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9345 2.0790 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1424 1.4397 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1527 0.0766 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3405 -0.6692 -0.4058 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6293 -0.1418 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9696 1.0533 -0.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9388 -0.6695 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0252 -2.0157 -0.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -0.6853 1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 -0.7925 2.7478 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 -0.4391 1.9176 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 -1.2457 1.6459 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7458 -2.6309 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 -0.5830 0.6612 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3864 -0.8271 0.9233 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2326 -1.4898 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6742 -1.8550 -1.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6662 -1.7449 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2559 -2.4741 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 -2.7849 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 -1.7172 -2.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 5.5802 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0762 5.7063 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 5.6447 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1438 3.3258 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7253 3.4442 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8113 3.3746 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 3.5720 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 1.3933 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8879 1.2305 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 1.2535 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 -1.1870 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3426 -1.1801 -2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 0.5375 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2948 0.1799 -2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2246 -1.9363 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1433 0.9381 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8172 1.8753 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9581 3.1584 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0633 2.0318 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2618 -1.7294 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4696 -0.8434 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4045 -2.7500 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6031 -1.3787 2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 -2.8255 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3594 -3.3712 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9324 -2.7857 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 -1.0035 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2190 -0.8474 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7078 -2.4477 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 -3.4639 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0615 -3.2849 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8659 -3.5291 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3329 -1.8744 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9905 -1.6399 -2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6006 -0.7174 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2507 -2.2444 -2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 19 23 2 0 23 24 1 0 11 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 30 5 1 0 23 15 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 0 2 42 1 0 3 43 1 0 3 44 1 0 4 45 1 0 4 46 1 0 5 47 1 1 9 48 1 6 10 49 1 0 10 50 1 0 10 51 1 0 11 52 1 6 12 53 1 0 16 54 1 0 17 55 1 0 18 56 1 0 20 57 1 0 21 58 1 0 24 59 1 0 28 60 1 1 29 61 1 0 29 62 1 0 29 63 1 0 30 64 1 6 34 65 1 0 34 66 1 0 35 67 1 0 36 68 1 0 36 69 1 0 36 70 1 0 37 71 1 0 37 72 1 0 37 73 1 0 M END