23657849
-OEChem-03232313473D
78 81 0 1 0 0 0 0 0999 V2000
0.1517 0.1447 1.8257 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0718 1.2935 -2.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9571 3.7269 0.9942 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8435 3.1768 0.6240 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3929 2.4212 -1.4410 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 -1.6242 0.1105 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4615 -0.7448 -0.9950 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9946 -0.8394 -1.0405 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5722 -0.3867 0.3429 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1483 -0.4605 0.3688 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6658 -1.3485 -0.1881 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3481 -1.1476 1.4831 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8907 -1.1269 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7255 0.3979 -0.8058 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3283 -1.1193 -2.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5946 -0.0315 -2.2078 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7498 -1.4024 -1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1248 0.0046 -2.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7510 0.0581 1.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1542 -3.1359 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6721 -2.2652 0.4926 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6001 1.9163 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6448 -1.9242 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5829 1.5554 1.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2001 2.3408 0.7783 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1353 -1.9147 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4851 -2.2071 2.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5225 -0.4819 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9707 -0.1215 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3827 1.3261 0.4737 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8520 1.5724 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5013 2.3477 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2039 0.3031 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2703 -1.8839 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2923 0.6653 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8681 -0.3110 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0364 -1.8183 2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1907 -0.6446 2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2508 -2.1592 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8048 0.1945 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0862 -2.0096 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3296 -0.3109 -2.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2895 -0.4828 -3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0852 -2.3802 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4564 -0.6533 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4915 0.7002 -2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 -0.9864 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3388 -0.4856 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8287 -0.1592 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2733 -3.7226 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2281 -3.3401 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2362 -3.5560 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5221 -3.3035 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1020 2.4673 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5646 2.2602 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3608 -2.5344 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2630 -2.4207 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7392 -1.9580 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5250 1.8178 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0631 1.8462 2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2862 2.1918 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1891 0.3698 2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3030 -2.0607 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8083 -2.6172 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8277 1.5610 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3265 -1.1922 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6764 -2.8608 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3773 -2.5947 2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8684 0.2272 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3873 -0.3238 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3657 3.9684 1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1162 -0.3121 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6441 -0.8062 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2676 1.4797 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1376 2.6031 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0431 1.4147 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5033 0.8998 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2842 3.8231 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 62 1 0 0 0 0
2 16 1 0 0 0 0
2 65 1 0 0 0 0
3 25 1 0 0 0 0
3 71 1 0 0 0 0
4 32 1 0 0 0 0
4 78 1 0 0 0 0
5 32 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 24 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 29 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
23657849
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
14
6
12
16
18
9
15
5
17
10
8
1
2
11
7
13
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
12 0.28
16 0.28
2 -0.68
25 0.28
3 -0.68
30 0.06
32 0.66
4 -0.65
5 -0.57
62 0.4
65 0.4
71 0.4
78 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 27 hydrophobe
1 3 acceptor
1 3 donor
1 31 hydrophobe
1 4 acceptor
1 5 acceptor
3 4 5 32 anion
5 21 26 28 29 30 hydrophobe
5 6 7 11 15 17 rings
6 10 14 19 22 24 25 rings
6 6 7 8 9 12 13 rings
6 8 9 10 14 16 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
32
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
0168FD7900000003
> <PUBCHEM_MMFF94_ENERGY>
109.8611
> <PUBCHEM_FEATURE_SELFOVERLAP>
81.377
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16515687758314803486
11135609 201 18343024397788867915
11578080 2 18260842509035137866
12422481 6 16515400776947588654
13690498 29 16127511839311494863
13782708 43 10159693586712510912
14202776 33 17845929744858199007
14790565 3 18413952788963592792
14856354 85 17488739116141258215
15183329 4 14476966688027242334
15475509 35 11458725922811515724
15575132 122 17847062172946616928
15840311 113 18265902367320736749
17349148 13 12541279705590692443
18393751 57 18186807997765555835
21033648 29 16950840302407599669
21223535 225 18060134358715661704
21298829 104 18343017818516733472
21756936 100 18272930565857046814
22122407 14 18411706499867469760
22393880 68 15195268829338004991
23559900 14 16299787521704235050
23569914 152 11525448514538051985
2748736 6 18411411839520534184
2838139 119 18272368707036302304
392239 28 17748824107560729316
4058900 60 17988929924864405518
4258327 124 18131348575895412173
437815 12 11312059859533463650
474113 269 13118284819629780337
5104073 3 16516519980878909298
56638632 10 18261953071856775260
57724786 102 18339359656919813778
6523845 18 15769780199597732791
6608658 132 17131841927978733568
> <PUBCHEM_SHAPE_MULTIPOLES>
629.2
16.12
3.32
2.11
20.6
1.8
-0.54
14.61
2.28
1.34
0.7
-1.92
-0.09
-1.23
> <PUBCHEM_SHAPE_SELFOVERLAP>
1306.989
> <PUBCHEM_SHAPE_VOLUME>
355.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$