71750971 -OEChem-05062420493D 54 57 0 1 0 0 0 0 0999 V2000 1.2200 -5.1986 0.6370 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4814 -2.4907 -0.8498 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 0.1085 -0.4907 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 1.8103 -0.2934 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7448 2.6002 -0.4086 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5639 4.0755 1.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 2.7518 -0.9413 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 0.6740 -0.1037 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1459 1.7807 0.7790 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4739 2.0496 -0.7522 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5303 3.1715 0.8739 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5414 -0.2148 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8058 1.3874 2.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 3.0110 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 3.6530 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4372 -1.5569 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3583 -0.0272 1.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 -2.0732 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0986 -0.1934 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 -1.2215 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 0.7147 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7649 -3.4180 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9605 -1.2837 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 -1.7187 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6282 0.5551 -1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -3.9096 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6550 -1.4483 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 -3.0614 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4919 -0.5273 -1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 0.7864 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 1.0557 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 1.9563 -1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2221 3.1866 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4927 -0.3816 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5147 0.2346 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 2.0633 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 1.4403 2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 4.0398 -0.5016 H 1 0 0 0 0 0 0 0 0 0 0 0 2.2929 2.9459 0.8063 H 1 0 0 0 0 0 0 0 0 0 0 0 0.4412 4.6824 -0.3516 H 1 0 0 0 0 0 0 0 0 0 0 0 -0.7228 3.7215 -1.2026 H 1 0 0 0 0 0 0 0 0 0 0 0 4.7278 -1.4436 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1258 -2.2702 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0202 -0.2315 2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 -0.7520 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 2.8931 -1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 3.4448 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 4.9564 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5770 -4.0918 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0994 -2.0084 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 -1.0694 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5048 1.2673 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 -3.4457 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0360 -0.6539 -2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 47 1 0 0 0 0 6 11 1 0 0 0 0 6 48 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M ISO 4 38 2 39 2 40 2 41 2 M END > 71750971 > 1.4 > 1 7 24 47 12 63 4 9 59 39 49 29 61 42 45 15 14 22 32 51 62 55 10 5 52 21 8 50 25 26 16 38 18 31 23 43 6 37 33 20 28 35 56 41 13 2 40 19 54 3 17 60 53 30 44 57 27 48 11 64 36 34 46 58 > 36 1 -0.19 10 0.28 11 0.28 14 0.27 15 0.27 16 0.14 17 0.14 18 -0.14 19 -0.14 2 -0.19 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.19 28 -0.15 29 -0.15 3 -0.36 4 -0.36 46 0.36 47 0.4 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.68 7 -0.9 8 0.28 9 0.28 > 7.6 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 6 18 20 22 24 26 28 rings 6 19 21 23 25 27 29 rings 6 3 8 12 16 18 20 rings 6 4 9 13 17 19 21 rings > 29 > 4 > 0 > 0 > 0 > 4 > 1 > 1 > 0446D53B00000001 > 69.9081 > 60.96 > 1100329 8 17978797036493582396 11014199 57 18195809557290516839 11135609 187 18266459995873267705 11136131 41 18115018612251994338 11513181 2 18128837256603021430 11552529 35 17912080547730854336 12539773 59 17774728532823225713 12553582 1 17832158121196776114 12788726 201 17630036054405017025 13122387 1 18337964410886377736 1361 2 18192711365746375601 13911987 19 18118134786106174996 14117953 113 17910110214272069613 14659021 117 17109855866137254338 152267 14 17689151206403540970 17138139 8 17555442182702996151 19930381 70 18408602578262357771 20028762 73 18343582954249832046 20775438 99 17542737051093329589 23559900 14 18265600018549473915 3882209 13 17612557095876764634 46194498 28 17678451090260176653 463206 1 18269554008613501111 484989 97 17688313807934345151 5309563 4 18412825815478326415 57527585 103 17388569053968798259 6287921 2 17630349470256734950 6669772 16 17624681745666795321 > 553.8 9.43 5.82 1.37 2.59 1.12 0.31 3.39 -2.88 -3.38 0.81 1.66 -0.43 -1.85 > 1192.941 > 305.1 > 2 5 10 $$$$