7308 -OEChem-05102419353D 55 56 0 0 0 0 0 0 0999 V2000 0.0118 -0.1987 -2.6226 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 1.4024 1.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 -1.2416 1.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 -1.2144 1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2458 1.3856 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 -0.1969 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 0.2647 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4383 -2.5262 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0402 -0.6282 2.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 -1.5806 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 2.7056 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 1.0532 2.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7564 1.7686 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 -0.5939 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 0.4939 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3600 1.0336 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3569 -1.0007 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3206 0.3115 -1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 -0.5420 -1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 1.5778 -1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 -1.8079 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 1.9388 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9096 -2.0370 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 2.5834 -2.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 -2.9509 -2.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7689 -3.2443 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3658 -2.3849 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 -3.0267 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0123 -0.2698 2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 -1.3954 3.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 0.2001 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0141 -2.3708 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9584 -1.9472 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4069 -0.7379 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 2.5971 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8087 3.5107 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6036 3.0633 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 0.7467 2.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 1.9316 3.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7315 0.2539 3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0158 2.6413 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4289 0.9577 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9769 2.0117 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2881 -1.5653 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 1.4613 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 2.9250 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3638 -3.0217 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 2.8387 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 3.5177 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 2.2018 -3.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -3.8639 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 -2.7216 -3.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3841 -3.1828 -2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6331 2.3115 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6350 -2.1713 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 54 1 0 0 0 0 3 17 1 0 0 0 0 3 55 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 15 1 0 0 0 0 7 17 2 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 2 0 0 0 0 14 44 1 0 0 0 0 15 19 2 0 0 0 0 15 45 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > 7308 > 0.8 > 1 5 15 10 16 6 9 2 11 12 13 14 7 8 3 4 > 25 1 -0.2 14 -0.15 15 -0.15 16 0.08 17 0.08 18 0.1 19 0.1 2 -0.53 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 0.14 25 0.14 3 -0.53 4 0.14 44 0.15 45 0.15 46 0.15 47 0.15 5 0.14 54 0.45 55 0.45 6 -0.14 7 -0.14 > 4 > 6 1 2 donor 1 3 donor 4 4 8 9 10 hydrophobe 4 5 11 12 13 hydrophobe 6 6 14 16 18 20 22 rings 6 7 15 17 19 21 23 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 20 > 00001C8C00000001 > 100.1063 > 30.446 > 10165383 225 15839890605191060151 11552529 35 18055891403072670150 11578080 2 17762016181457911285 11595378 159 18201158861969462235 11640471 11 18412268366950697892 11725454 13 15912751800463303367 12156800 1 15157319928434081393 12363563 72 15213014968373934453 12403259 327 17314536758844116745 12539773 59 18337372920854812139 12596599 1 18113889442688083698 12633257 1 18337952281529494496 12707595 3 14562819862531637590 12788726 201 17986385801308308607 13103583 49 18189055296183943832 13533116 47 17241346766882723041 13583140 156 17605301608309199909 13726171 33 17486799590135273584 13965767 371 18339935796317167045 14251764 3 15984810494044501035 14468879 13 15554440791188759021 14787075 74 16828105474321324916 14957384 54 17703501160306333728 15484559 13 8349170498672340403 15635459 17 15936683869374705216 173720 79 18410859850608202741 17921350 177 16486679351560533026 17974551 9 18265331707462857897 1813 80 12902131785648905077 18981168 100 16558761095782808415 20715895 44 18121220866854871125 20739085 24 18114181922029856742 21427221 339 18411419479813425910 21756936 100 17467108514087836428 23557571 272 17131838728364935613 23559900 14 17841739326009552431 23598288 3 18342734152568404255 238918 7 17397537611487861413 3737641 26 17825382978203238938 3797600 57 17977971272721143255 392239 28 17618503624210600912 6287921 2 18408042918249422706 7097593 13 18334296448332727652 77296 10 17676207983982199459 7808743 9 17417535855338137112 > 506.6 8.73 3.01 2.85 0.1 0.25 -0.26 -0.71 6.3 0.67 -0.8 -0.62 -0.14 -3.05 > 1057.76 > 294 > 2 5 10 $$$$