45101898 -OEChem-03182423303D 65 66 0 1 0 0 0 0 0999 V2000 4.6426 -2.2498 -0.9059 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -0.1983 -1.2077 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 -0.6706 -1.7171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 1.5841 -1.7692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 -3.4876 -1.6975 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 -1.4886 2.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 3.4997 0.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 0.1035 0.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5084 -2.3411 0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 2.9555 0.0449 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 -1.1859 0.2362 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2397 1.4973 0.5212 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 1.5487 0.1293 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9229 -2.2953 -0.1632 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3015 2.0120 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7899 -2.6961 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5685 1.4963 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2173 -0.8718 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 2.0228 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8863 -2.5717 -0.1786 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2739 -2.5983 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4478 -4.1108 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 -2.8256 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2331 3.4964 -0.4344 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6533 1.9566 1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8124 1.9595 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 0.6307 1.1978 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9294 -2.8085 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6136 -0.7643 1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 2.8654 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5621 0.5216 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2334 5.0145 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 -2.9656 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 1.9555 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 3.1108 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3258 1.7185 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6099 -2.0221 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 0.4088 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4373 -0.1997 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 -1.8647 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 -3.2280 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8922 -2.9141 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5778 -1.5869 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5187 -3.2479 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 -4.1778 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 -4.4115 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 -4.8394 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3682 3.2110 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 1.0574 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6096 1.6603 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8648 1.5058 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 3.0457 1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7888 1.6040 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7232 1.5674 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8843 3.0523 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 3.2291 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 -3.8835 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6252 -2.3337 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 -0.5061 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3325 1.1066 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0020 1.5195 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2582 -0.0580 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 5.3365 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 5.4459 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 5.4383 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 31 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 23 2 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 39 1 0 0 0 0 9 14 1 0 0 0 0 9 23 1 0 0 0 0 9 40 1 0 0 0 0 10 19 1 0 0 0 0 10 24 1 0 0 0 0 10 56 1 0 0 0 0 11 20 1 0 0 0 0 11 29 1 0 0 0 0 11 59 1 0 0 0 0 12 27 1 0 0 0 0 12 30 1 0 0 0 0 12 60 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 38 1 0 0 0 0 20 23 1 0 0 0 0 20 28 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 24 30 1 0 0 0 0 24 32 1 0 0 0 0 24 48 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 27 49 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > 45101898 > 0.8 > 1 21 8 16 14 9 15 13 2 20 6 11 17 10 19 4 7 18 5 12 3 > 29 1 -0.23 10 -0.73 11 -0.73 12 -0.73 13 0.36 14 0.36 18 0.57 19 0.57 2 -0.23 20 0.36 23 0.57 24 0.36 27 0.36 28 0.23 29 0.57 3 -0.57 30 0.57 31 0.23 39 0.37 4 -0.57 40 0.37 5 -0.57 56 0.37 59 0.37 6 -0.57 60 0.37 7 -0.57 8 -0.73 9 -0.73 > 5.4 > 12 1 10 donor 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 16 21 22 hydrophobe 3 17 25 26 hydrophobe > 32 > 5 > 0 > 0 > 0 > 0 > 1 > 108 > 02B0334A00000001 > 86.1786 > 60.921 > 10316853 100 18336271154685041067 10675989 125 17689123757183501028 1100329 8 18337679615926431341 11513181 2 18057889232542222062 12107698 1 18118676849775839794 12156800 1 16237095808218341158 12553582 1 18266447729298860140 12633257 1 18263065665669474578 12788726 201 17903925448249006838 12978246 48 17905036302869951464 13122387 1 18267572538357511876 13140716 1 18409722980358166008 13402501 40 18269274556550634142 1361 2 18341886347503979669 13642711 20 17613126613467697781 13726171 33 18264788691123206224 14020679 6 18187378605766511331 14114211 80 18129400240567917038 19930381 70 17978787913798150089 20764821 26 18339923719079932398 21033648 29 17917698124425707378 23559900 14 18342738481420294973 42626532 9 18043274472758153922 463206 1 18408890607412241108 5081480 168 17773066135798595278 6287921 2 18055644055805463598 > 611.99 9.74 6.22 1.52 3.87 1.89 -0.18 0.81 -0.45 0.04 -0.08 -0.34 -0.67 1.62 > 1209.335 > 364.3 > 2 5 10 $$$$