5460703 -OEChem-04262422323D 75 77 0 1 0 0 0 0 0999 V2000 8.4466 0.7212 0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 1.0333 -0.3253 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2306 0.2699 -0.4829 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1082 0.0008 0.5214 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7980 -1.1919 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.3180 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0005 2.3441 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1924 0.7978 -1.5376 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2750 0.4966 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 1.3202 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3851 2.8769 0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 1.8216 1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4557 -0.0879 -1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5328 2.2645 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4138 -0.1406 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1911 -0.1981 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4667 -1.0728 -0.3115 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7196 0.3687 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1186 -1.3150 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4324 -0.4670 -1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 -0.2689 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1449 -1.9781 2.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7089 -0.0544 1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 0.3138 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8929 -1.5462 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1532 0.3103 -0.3051 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8538 -1.6118 -1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2396 -1.0848 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1538 -2.6043 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7138 0.3033 0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 -0.1076 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8182 -1.4512 -1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4612 -1.8905 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -1.4598 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -2.1815 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 3.1482 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 2.1811 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7361 0.7486 -2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8093 1.6199 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 2.1313 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 0.4461 -2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 3.7335 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9087 3.2595 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2332 2.2869 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 1.6369 2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1991 -1.0921 -1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1172 0.3414 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 2.4581 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7654 2.9402 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4496 2.5466 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -1.0483 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4496 0.8023 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5216 -0.6459 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1732 -2.0606 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8262 1.3073 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9484 -2.0184 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4078 -0.9628 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5881 0.6037 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0701 -0.6063 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6583 -2.8468 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6831 -2.3289 2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3706 -1.2857 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1903 -0.2969 2.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9387 0.6970 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4707 0.3981 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1274 1.3386 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6612 -0.2645 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8059 1.0272 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9527 -2.6374 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4472 -1.0140 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7312 -1.7734 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8827 -1.0551 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 -3.5396 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5115 -2.6007 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3609 1.6132 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 75 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 30 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 11 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 18 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 54 1 0 0 0 0 18 21 2 0 0 0 0 18 55 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 26 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 M END > 5460703 > 1 > 7 15 1 11 8 12 4 13 5 10 2 14 6 3 9 > 17 1 -0.68 12 0.14 15 -0.15 18 -0.15 21 -0.14 24 0.14 25 -0.14 26 0.28 27 0.14 29 -0.3 4 0.14 51 0.15 55 0.15 73 0.15 74 0.15 75 0.4 9 -0.28 > 8 > 9 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 20 hydrophobe 3 19 22 23 hydrophobe 5 2 3 4 5 6 rings 5 8 13 16 17 19 hydrophobe 6 2 4 7 9 11 12 rings 6 21 24 25 26 27 28 rings > 29 > 6 > 0 > 2 > 0 > 0 > 1 > 1 > 005352DF00000007 > 86.9026 > 45.786 > 10076449 9 18410295830247945888 10299344 5 17132113554579440454 10674148 151 14836403641066014046 12422481 6 16630532795713347389 12592606 108 17346309432288203447 13673619 4 18335136505814291709 13685833 64 18272647952571279038 13782708 43 18334568041022447235 13914758 101 11095883748223581932 13947920 75 15213018284632039057 14251764 18 16988843895150510639 14617045 38 18272085002998133766 14767858 380 14345792755994299401 14840074 17 17131824357446483686 14856354 85 16773510058221547143 14955137 171 18411699911440365033 15021287 119 17775564269657139641 15064986 266 18270411499287626712 15142383 8 11095883762084442866 15183329 4 17560793312458640414 15301273 46 14189582940171429460 15461852 350 15936411126641799310 16992727 255 13046233822313414057 16992787 43 18271526485387567488 18335252 98 18186240623858487530 18608769 82 18261393381530388834 18681886 176 16443343221785756437 20105231 36 18410862061514858838 21049683 271 18410854395378004644 21150785 3 16950002534487008678 21267235 1 18343863324802372336 21403212 168 8718833076794119908 21792961 116 18408601436191726706 23522609 53 16844456109811793673 23559900 14 18201142331252451928 23569943 247 17631728249454500655 24771750 20 17678471981081526476 2838139 119 10447925062423550907 3178227 256 18411423929652934339 4149490 64 18040431071944249386 437815 12 18411420639702418675 46194498 28 18114175359278157084 5381727 24 16732697260762306130 6371009 1 11530481112592415662 6394761 36 12751240294214907946 999808 66 18409451388718258299 > 590.94 22.89 2.35 1.66 3.33 0.61 0.06 -10.73 1.36 0.07 0.35 -2.26 0.06 2.28 > 1208.235 > 343.4 > 2 5 10 $$$$