4513932 -OEChem-05221310473D 66 70 0 1 0 0 0 0 0999 V2000 -6.7582 -0.3920 0.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 0.7079 2.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4497 -2.5035 -2.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 -1.5247 -1.3507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 -1.3272 -0.8507 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -5.1700 1.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 -0.4966 0.2979 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3419 -0.5263 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 0.8903 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 4.8667 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7104 3.4812 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -1.6643 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4914 -1.8041 -1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7593 -1.2969 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 0.0068 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 1.3891 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 1.6851 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7446 1.5668 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7547 0.6871 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9836 0.6578 -0.4668 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6755 -0.1153 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0629 2.6852 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8539 2.9811 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4036 -0.3868 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 4.8644 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8286 5.7422 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 5.6644 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3862 0.8441 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3657 -2.8922 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 -1.2013 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7231 -1.3422 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3014 0.0065 -1.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 -4.1400 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9026 -2.7693 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6337 -5.2417 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 -3.9324 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -1.0064 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 -0.8116 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 -1.8420 -2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8426 0.7798 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 1.3176 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8979 2.4693 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4665 1.8473 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8572 1.2368 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 3.0491 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5485 3.5555 -1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 5.8802 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2533 4.4447 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1628 4.2672 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2219 5.3457 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 6.7689 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 5.7861 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 6.6707 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 5.1673 -2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 5.7873 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 1.6946 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7852 -1.9465 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2399 -2.1783 1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4702 -0.6170 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1707 -0.6530 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5158 0.7609 -2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 0.6343 2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8052 -4.2656 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0277 -1.8052 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 -6.2437 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7104 -3.8973 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 15 1 0 0 0 0 2 62 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 35 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 37 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 22 2 0 0 0 0 11 23 1 0 0 0 0 12 29 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 17 23 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 24 2 0 0 0 0 19 28 1 0 0 0 0 20 32 1 0 0 0 0 20 44 1 0 0 0 0 21 28 2 0 0 0 0 21 30 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 31 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 34 36 2 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > 4513932 > 1 > 1 8 9 14 12 10 6 3 15 17 7 13 5 4 16 11 2 > 44 1 -0.36 10 0.14 11 -0.14 12 0.44 13 0.63 14 0.56 15 0.05 16 -0.15 17 -0.15 18 0.14 19 -0.14 2 -0.53 20 0.28 21 0.03 22 -0.15 23 -0.15 24 0.08 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 -0.15 33 -0.15 34 -0.15 35 0.16 36 0.16 4 -0.57 40 0.15 41 0.15 45 0.15 46 0.15 5 -0.66 56 0.15 57 0.15 58 0.15 6 -0.62 62 0.45 63 0.15 64 0.15 65 0.15 66 0.15 7 0.58 8 -0.12 9 -0.14 > 6 > 11 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 10 25 26 27 hydrophobe 5 1 18 19 20 24 rings 5 5 7 8 13 14 rings 6 19 21 24 28 30 31 rings 6 6 29 33 34 35 36 rings 6 9 11 16 17 22 23 rings > 36 > 0 > 2 > 0 > 1 > 0 > 1 > 3 > 0044E08C00000001 > 110.9615 > 55.928 > 10290309 65 18120668086591878521 11093857 51 17825412896296577092 11136131 41 18337664329937273968 11445158 3 18271795783883756767 11720765 8 18337108947584664728 11763715 3 15983720839383000395 11828422 8 18189917437691350036 11991303 11 17474130051419630372 12166972 35 18201435810240488627 12440610 7 17896325894941268083 12633257 1 15504050323427673541 12660671 118 18271817812997754028 12788726 201 17323517389067395610 12857493 111 18266734676159163221 13583140 156 18336000725958755043 13757389 114 17109054845988575020 13782708 43 18334584508544784419 13911987 19 17843695597724655577 14068700 675 17914893145555704947 14150023 24 18194396921794654160 14150023 79 18337394958421217372 15183329 4 16879363203576642755 15439362 3 18409730685661493505 15463212 79 17765993179049487680 17349148 13 17702951318809644019 19304671 126 17826475979024312797 19319366 153 18127414664180884920 21033648 29 15937226998930112693 21223535 225 17907006280775061013 21304303 282 17551221205230908828 2132832 1 18058173830155225129 21703447 108 18263655124404718323 22149856 69 16272216280660294239 23559900 14 18334014961157099491 244849 19 17823398462398036519 3044373 193 18410571791235689411 32027 91 18335140839658067139 3380486 145 17547877160568014585 4046055 4 17833276316058910094 4058900 60 18049717718101375542 44802255 64 17758977191432644076 508180 173 17752487551883319153 5219985 13 17977952615405087932 563151 97 18051122902514613279 57527293 21 18272100439717549307 6086070 43 18045770197023097493 6695519 79 17836110113747460619 6697151 62 18263912255596030359 79837 15 17545604917184513128 9896288 288 17397266504993895104 9981440 41 17904207270970252688 > 707.42 13.74 8.34 1.74 30.44 3.75 0.19 1.47 0.26 -22.83 0.44 0.4 -0.59 -0.12 > 1558.966 > 381 > 2 5 10 $$$$