60187253 -OEChem-04242400393D 78 82 0 1 0 0 0 0 0999 V2000 -0.0605 0.2859 -1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 0.2572 2.5998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 2.7262 2.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2668 0.8231 -0.7784 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 -0.7985 -1.6274 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0527 2.0559 1.1489 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8432 0.7948 0.5571 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4281 1.4771 -2.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 2.7038 -1.1278 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0067 1.3819 -1.9372 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3313 2.6886 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0878 2.7425 2.0042 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2385 1.3568 -2.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 3.9192 -2.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 0.2032 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5658 0.8200 1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6881 -1.0797 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 -1.2447 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 -0.9566 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 -2.0325 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6597 -0.0518 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -1.9806 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 1.8869 2.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 3.0819 3.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 2.0839 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5857 -2.2951 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 -3.0203 1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9559 0.1468 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5523 -2.9130 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9274 2.8353 -1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1495 0.3878 -1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 -2.1111 -1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 -0.9075 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6295 -3.9429 1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 -3.8868 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0223 -0.2097 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7300 -0.6654 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0682 -0.7839 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4835 -1.6954 1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8218 -1.8138 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5295 -2.2696 0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7661 2.8380 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 1.2808 -2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 2.2045 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 3.7112 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 3.6946 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 0.3968 -3.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 2.1219 -3.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 3.9917 -2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2148 4.8461 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 3.8977 -2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 -0.8468 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3618 -1.2981 -2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 1.3566 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0588 1.1495 2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 2.2081 3.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 3.7171 3.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 3.6374 3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2572 2.8039 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 2.4109 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 1.9837 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0738 -3.2396 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 -3.0742 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4866 1.0817 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 -2.9001 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 3.5732 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0018 2.8598 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 3.0932 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -2.9174 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5599 -0.7849 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -4.7022 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2862 -4.6037 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0422 2.1523 2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9160 -0.2221 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3008 -0.4327 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2555 -2.0504 2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6362 -2.2609 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1161 -3.0716 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 73 1 0 0 0 0 4 31 1 0 0 0 0 4 36 1 0 0 0 0 5 31 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 26 2 0 0 0 0 19 22 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 32 1 0 0 0 0 26 62 1 0 0 0 0 27 34 1 0 0 0 0 27 63 1 0 0 0 0 28 33 1 0 0 0 0 28 64 1 0 0 0 0 29 35 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 34 35 2 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 74 1 0 0 0 0 38 40 2 0 0 0 0 38 75 1 0 0 0 0 39 41 2 0 0 0 0 39 76 1 0 0 0 0 40 41 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 M END > 60187253 > 1 > 1 3 29 12 35 26 36 57 49 31 44 53 25 22 16 47 51 42 13 50 41 17 33 56 37 18 4 54 45 2 23 40 19 38 14 30 7 24 10 28 52 8 15 9 11 46 48 32 55 43 6 5 21 27 39 20 34 > 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.15 5 -0.57 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396627500000001 > 133.0686 > 50.838 > 10076449 9 18411710885377108582 10190108 129 18266478528376958169 11578080 2 17699843222954945336 12107698 1 17346885567917719979 12156800 1 17484843400024684692 12166972 35 18340212981053552347 12788726 201 17125340347998838209 131258 38 17986096629306942003 13383661 66 18270413697715498166 13782708 43 18336542737820059718 14068700 675 18341902895912783409 14279260 333 17988081068208467334 14955137 171 18260269680672519741 15238133 3 11743829296815758000 15721738 202 18336267924311114941 23559900 14 18186514437277784199 3737641 26 18264768766310906447 437795 51 18342738567762785108 469060 322 18042701515229446340 50150288 127 17199676160346640577 6823239 73 17894901971522089573 86090 222 18335128839076038147 > 799.47 12.96 4.77 2.74 7.79 0.04 0.97 8.77 -3.05 0.04 1.06 0.58 -2.41 2.05 > 1731.136 > 436.3 > 2 5 10 $$$$