58988108 -OEChem-04242420583D 57 59 0 0 0 0 0 0 0999 V2000 6.3476 -0.1909 -1.3986 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 5.0623 -1.8514 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 0.7044 1.3636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 -0.6645 2.5183 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6734 -0.3297 -0.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -1.1365 -2.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 -0.9156 0.4206 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.3937 -2.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5445 -2.6599 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2061 -2.2033 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0278 -3.9396 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3612 -2.9581 -2.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6753 -1.6135 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1005 -0.9438 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0975 -3.0491 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 -0.5298 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 -1.3756 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8834 -2.6351 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -0.9632 1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 1.8018 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9159 -0.5322 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1125 2.6766 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 -0.5495 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1732 -0.1709 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 2.0283 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2966 -0.1364 1.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3704 3.7779 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5539 0.2250 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9570 2.4515 2.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6157 0.2419 2.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 3.1294 -1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5892 4.0043 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1394 -3.7704 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3326 -4.7761 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9992 -4.2671 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6521 -3.7740 -2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 -2.0761 -2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3102 -3.2525 -2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4273 -0.6815 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9016 -1.3781 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6045 -1.9879 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9454 -0.2678 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1527 -4.0349 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 -3.3081 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 -1.1788 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 -0.8528 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4713 1.3641 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -0.0962 2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1765 4.4686 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5738 0.5303 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5890 1.5683 1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3297 2.3110 2.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6133 3.3048 2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 0.5519 3.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 3.3073 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7363 1.5030 -2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9472 2.0557 -1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 1 24 1 0 0 0 0 2 32 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 45 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 15 18 2 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 44 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 28 2 0 0 0 0 25 31 2 0 0 0 0 25 47 1 0 0 0 0 26 30 2 0 0 0 0 26 48 1 0 0 0 0 27 32 2 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 M END > 58988108 > 1 > 1 96 38 111 60 61 49 108 101 33 75 112 78 36 100 16 130 106 126 117 52 26 64 88 50 120 116 70 48 104 39 91 129 47 86 97 74 35 77 87 92 24 99 23 123 59 65 4 122 89 12 66 17 14 8 131 15 93 18 98 43 13 41 67 32 29 72 124 128 132 125 110 102 9 115 7 63 37 30 5 11 118 90 84 68 114 85 69 95 82 19 31 54 121 6 51 22 10 62 57 113 3 79 133 76 53 42 58 127 103 21 28 34 56 107 20 40 81 105 71 46 55 45 2 94 73 25 109 80 119 83 44 27 > 42 1 1.45 10 -0.14 14 -0.15 15 -0.15 16 0.08 17 0.09 18 -0.15 19 0.54 2 -0.19 20 0.08 21 0.12 22 -0.14 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.17 30 -0.15 31 -0.15 32 0.19 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 54 0.15 55 0.15 56 0.42 57 0.42 6 -0.65 7 -0.55 8 -0.98 9 0.14 > 7 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 4 9 11 12 13 hydrophobe 6 10 14 15 16 17 18 rings 6 20 22 25 27 31 32 rings 6 21 23 24 26 28 30 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0384164C00000001 > 94.4528 > 50.766 > 10165383 225 18128549167207999785 10670039 82 18408888438875619710 10871710 139 18261111846755834585 11101153 10 18263932210151244324 11315621 246 18342176682697749543 11331351 85 17845091960433004115 11477941 20 18338795718997385940 12788726 201 18260540151890666482 131258 43 17910964865223953175 13540713 5 17970050167912232586 13617811 41 18337672034924759942 13690498 29 18131073757532350518 13782708 43 17775288291970036534 13911987 19 17822006566529820467 14068700 675 18188480393083382261 14114211 80 17907865006833425849 14294032 229 18337675200911593441 14556957 393 18187089493704952452 14910302 57 17917709141048358978 14955137 171 18123466353008479547 15198563 99 18410284827159094701 15289351 153 18042132128581863228 15513586 35 17897469356711337128 15575132 122 18187367567442493333 15705408 1 17686318164723656063 15961568 22 18049147071978627200 16992828 155 17895758370415479196 17686467 74 18195799885735790792 17980427 26 16880472567278706403 19958102 18 18273215279302811782 20642791 239 17604698010663593139 21033650 10 18408893914969387938 21120745 212 18410296951799022993 21641784 216 18335128817495316575 21716022 299 17760940928000042821 21756936 100 17677066663470827176 21792964 463 17386003910790006781 21927370 108 18261403303479641627 22122407 14 15646771197921109062 22393880 68 18059577958476304538 244849 19 16773214254785810762 249057 25 17822280285380325754 255183 451 17908976953346130927 3388396 114 17901120916426155948 3552219 110 17676781958684010043 3610482 184 18042145201575237710 376196 1 17032747124398222345 46194498 28 17988639770491532192 469060 322 18334576850232240043 497634 4 17560813159692452234 508706 21 18413392021048801734 5252454 2 18268150846855482376 59755656 520 17416704452890869595 6608658 132 18114180817569491412 6677587 24 15441795606085681133 7237137 82 18412823585968267849 7808743 9 18261679156170016352 > 621.68 15.32 5.26 2.2 28.31 4.75 -0.12 -5.62 -6.68 -12.59 -2.65 1.67 0.53 -0.96 > 1327.955 > 351.4 > 2 5 10 $$$$