199478
-OEChem-12262017333D
43 46 0 1 0 0 0 0 0999 V2000
-3.0133 1.6123 -1.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0256 -2.1531 -0.0429 N 0 0 1 0 0 0 0 0 0 0 0 0
4.7043 -0.3841 0.1418 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6476 0.6731 0.2798 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2177 -1.3995 -0.3696 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1394 0.1063 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4552 -2.1381 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3090 -0.0933 0.3919 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2208 -1.3859 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6758 -1.2916 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 0.8903 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5523 0.1079 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0208 0.6704 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8190 0.6675 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0660 -3.4671 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0202 -1.5771 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3464 0.8083 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5648 2.2758 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0063 2.0463 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8495 2.8374 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8188 0.9451 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9306 0.2490 1.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3536 -1.4036 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6473 -3.0814 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 -2.3728 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 -0.3433 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1264 -1.9738 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2217 -1.1762 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0528 1.7018 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0057 -3.9822 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2731 -4.1232 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9784 -3.3909 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5580 -2.5103 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7066 2.9383 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7108 -0.2947 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9952 2.4900 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9537 3.9167 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5186 1.1854 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3626 1.7935 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4587 0.0583 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9985 -0.8423 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8792 0.6807 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1461 0.5888 2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
3 35 1 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 11 1 0 0 0 0
6 13 2 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 12 2 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
13 29 1 0 0 0 0
14 19 2 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
199478
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
4
6
5
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.18
11 0.03
13 -0.29
14 -0.15
15 0.27
16 -0.3
17 0.57
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 0.3
22 0.3
29 0.15
3 0.03
33 0.15
34 0.15
35 0.27
36 0.15
37 0.15
4 -0.66
5 0.41
6 -0.17
7 0.18
8 0.2
9 0.27
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 3 cation
1 3 donor
5 3 10 12 14 16 rings
6 11 12 14 18 19 20 rings
6 2 5 6 8 9 13 rings
6 5 6 7 10 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
00030B3600000003
> <PUBCHEM_MMFF94_ENERGY>
63.2175
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.842
> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17690279305064932015
10616163 171 18124316262073362294
10967382 1 18410854331063426892
1100329 8 18411415120590666114
11045977 3 17967542254972024739
11471102 20 18410009918680801064
11578080 2 17272840163729821858
12011746 2 18338521837580577670
12236239 1 17704068465657072041
12403259 415 18113897126774842885
12403260 363 18339918221621857585
12553582 1 18264758879892276802
12592029 89 18335985268323691963
12633257 1 18336817650323618574
12644460 14 18261675887145730850
12788726 201 17632311054941244721
12838862 33 18338779166478250152
13140716 1 18338230578763299330
13583140 156 17241027847869344587
13675066 3 17967536787309779913
13836976 161 18411982442456466623
138480 1 17834958568391140263
14178342 30 18051395564503398856
14790565 3 18342464694878844713
15099037 51 18411419484066208262
15196674 1 18411136978091689546
15442244 35 18411133667252088086
15475509 35 16805319955371799810
15475509 8 17771373905988706996
16945 1 18341338808025111026
17349148 13 17917712366093654857
17492 89 18267020738303546134
17980427 23 17914584325023328354
18186145 218 18342741814462778700
19591789 44 18122624951323243286
20028762 73 18202273685288011727
204376 136 18413674608511719067
20645477 70 18411699855114855142
20691752 17 17677035962939210090
20739085 24 18051714156102016000
21033648 29 18041264513941456413
21033650 10 16199336242094691240
21267235 1 18338806606876435826
21421861 104 17968641758473882152
21501502 16 18267018547711131694
22393880 68 18197786707500197780
23184049 59 18408606941680202653
23227448 37 18411417358036421383
2334 1 18194963178650742906
23558518 356 17899976337716461538
23559900 14 18130506422955117296
238 59 17612827631602778597
335352 9 18411136927221956446
34934 24 18411414055644283944
350125 39 18340488997153482795
474 4 18342177735217860083
495365 180 17489575805982508352
5104073 3 18338233872670984498
543358 83 18411701015193842340
69090 78 18410570699833902507
7164475 11 18053937634896557454
7832392 63 18339639048905704278
8272917 22 18341335504572683925
9709674 26 18340490074958425494
9981440 41 17689709084322196920
9999458 23 18187085044472319182
> <PUBCHEM_SHAPE_MULTIPOLES>
431.94
10.01
3.04
0.85
8.12
1.1
0.14
-4.17
0.94
-1.51
-0.58
0.88
-0.03
-0.25
> <PUBCHEM_SHAPE_SELFOVERLAP>
951.335
> <PUBCHEM_SHAPE_VOLUME>
234.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$