53301265 -OEChem-05052408313D 59 63 0 1 0 0 0 0 0999 V2000 -3.1365 -1.0573 -1.5543 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6786 -1.4177 2.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 -2.2249 -1.4889 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0969 -0.6067 0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3244 -0.0485 -0.4590 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1826 0.1832 -0.7804 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3244 -1.0383 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 1.2465 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 1.6784 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 -0.2632 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9487 2.2793 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 -0.3977 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4228 -2.5657 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 -0.9000 1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5052 -0.6141 1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8277 -1.2456 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8473 -0.8829 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7376 -3.0486 -1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9424 -2.4060 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4356 2.4547 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 3.6546 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 -0.1470 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 -0.7822 3.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2887 3.8424 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 4.4384 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 -0.3166 2.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0185 -0.6236 3.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 4.7014 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7449 -2.1257 -2.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1866 -1.7664 -2.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3618 -0.0442 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -0.7115 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 1.1969 -2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9402 1.5183 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5770 -0.6286 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 0.6817 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5864 -2.9951 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3476 -2.9772 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6925 -0.4596 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9283 -0.5176 -1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7539 -2.8093 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8045 -4.1393 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 -2.7613 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -2.7210 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 2.0440 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 4.1151 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 0.0773 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 -1.0491 3.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 5.5188 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0808 -0.2113 3.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 -0.7575 4.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 5.7459 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 4.3638 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7756 4.6633 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7048 -3.0449 -1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 -2.2773 -3.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6834 -2.5634 -3.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2432 -0.8386 -3.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7352 -1.5934 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 29 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 22 2 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 23 2 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 53301265 > 0.8 > 1 6 11 2 5 9 4 7 8 10 3 > 31 1 -0.43 10 -0.14 11 -0.14 14 0.54 15 0.09 16 0.66 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.28 3 -0.57 4 -0.66 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.2 50 0.15 51 0.15 6 0.44 7 0.3 8 0.14 9 -0.14 > 5.6 > 7 1 2 acceptor 1 3 acceptor 5 5 6 8 9 11 rings 6 10 15 22 23 26 27 rings 6 4 5 6 10 14 15 rings 6 7 12 13 17 18 19 rings 6 9 11 20 21 24 25 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D501100000001 > 86.5676 > 35.828 > 10006869 2 17466795870443612089 10369192 42 16912520282544927576 10764073 3 16541066406149185618 107951 10 16818016892332330918 11578080 2 17701796835842309904 11582403 64 16887748375227545277 11640471 11 17269238142294597441 12058002 1 18125141973799493747 12160290 23 17755292371501083108 12788726 201 17900258594039616400 13009979 54 17774731964602640255 13149001 5 17604427517427810407 133893 2 18124046872949941388 1361 2 18052522563969465516 14468879 13 17618514181446377774 14713325 29 17545628659458082158 14787075 74 17678742220254822321 14863182 85 15592790957532963362 15664445 248 18265869488918850390 17980427 26 17690605113009829517 1813 80 18198317689563732895 19319366 153 17027953322446644573 19930381 70 18267572693124177428 20101258 96 18265628606200072740 23352939 185 18201993373924982894 23419403 2 17678190492528218809 238 59 17903067081681075957 244849 19 17751079318095399067 3380486 145 18270972228363394688 35225 105 16310272404345869056 376196 1 17105336237786952677 46194498 28 17976787056323739975 469060 322 18342735183202533366 497634 4 17489308556048381694 57527295 17 17895738631061751279 57527585 21 18115893848485801630 59755656 520 16810130186047835786 70251023 43 18410003356065686167 9981440 41 17188689741536039654 > 594.8 6.99 4.99 2.99 3.21 7.88 2.82 -7.18 -3.5 3.37 -2.33 -4.57 -2.31 -0.59 > 1309.955 > 318.8 > 2 5 10 $$$$