443076
-OEChem-03232314443D
68 72 0 1 0 0 0 0 0999 V2000
-8.2443 0.0917 0.7708 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5383 1.5120 -0.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2986 2.3804 1.6884 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5602 -0.2915 0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7739 1.7384 -2.3532 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2352 0.7001 -1.1134 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7664 -1.9760 -0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1509 -3.1326 1.7438 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6506 -1.6426 2.5954 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8239 0.0657 0.2998 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9675 -1.0258 -0.3731 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5859 -0.5094 -0.7742 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8312 -0.0536 0.5114 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1250 -0.7324 0.5083 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1181 0.4973 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8937 -1.5941 -1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6738 0.9643 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2921 -1.5222 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7485 -1.5685 -1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0928 1.3144 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 0.3957 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4458 -0.9486 -1.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7566 -0.0702 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 1.2075 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5660 0.3250 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 1.5849 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2572 1.1480 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4961 0.4630 -0.7771 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8529 1.0998 -1.0791 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9636 0.0494 -1.1065 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9036 -0.8582 0.1225 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4859 -1.3691 0.3477 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1954 3.7898 1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3616 -2.0325 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8054 -1.8413 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6970 0.3424 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7092 -0.9382 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0177 -1.4329 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0850 -0.3426 2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6782 1.2968 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6310 -2.6231 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8618 -0.9962 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6818 1.9336 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2116 1.1413 2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0074 -1.0459 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6757 -2.5264 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2885 -1.9890 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5302 -2.4016 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7091 2.0413 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1755 1.8340 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6245 1.0693 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6574 -0.3357 -2.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7714 -1.7553 -2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0285 -0.4823 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1288 1.5532 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0395 -0.0088 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2059 -0.1883 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0814 1.8795 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9101 -0.5352 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2736 -0.3184 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1566 -2.0808 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1530 4.1130 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5999 4.0764 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7797 4.2855 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6494 2.1169 -2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9170 0.0064 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4491 -2.4644 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0846 -3.5820 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 54 1 0 0 0 0
2 27 1 0 0 0 0
2 28 1 0 0 0 0
3 26 1 0 0 0 0
3 33 1 0 0 0 0
4 28 1 0 0 0 0
4 32 1 0 0 0 0
5 29 1 0 0 0 0
5 65 1 0 0 0 0
6 30 1 0 0 0 0
6 66 1 0 0 0 0
7 31 1 0 0 0 0
7 67 1 0 0 0 0
8 34 1 0 0 0 0
8 68 1 0 0 0 0
9 34 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
26 27 2 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
32 34 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
443076
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
23
22
24
3
31
26
30
25
19
7
9
14
4
13
2
8
21
6
27
29
28
20
17
11
16
18
10
12
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.68
13 0.14
14 0.28
2 -0.36
21 -0.14
22 0.14
23 -0.14
24 -0.15
25 -0.15
26 0.08
27 0.08
28 0.56
29 0.28
3 -0.36
30 0.28
31 0.28
32 0.34
33 0.28
34 0.66
4 -0.56
5 -0.68
54 0.4
55 0.15
56 0.15
6 -0.68
65 0.4
66 0.4
67 0.4
68 0.5
7 -0.68
8 -0.65
9 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
3 8 9 34 anion
5 10 11 14 16 18 rings
6 10 11 12 13 15 17 rings
6 12 13 19 21 22 23 rings
6 21 23 24 25 26 27 rings
6 4 28 29 30 31 32 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
34
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10
> <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>
0006C2C400000001
> <PUBCHEM_MMFF94_ENERGY>
124.7406
> <PUBCHEM_FEATURE_SELFOVERLAP>
96.665
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16343698854699080570
10050765 1 17558262404680456557
10299344 5 18409169917461560735
10319926 262 17132111373052753455
10622 236 17898839150910158034
10692045 39 15554444115424965547
11456790 92 17560252414064991691
11646440 116 16200159811143492971
11991303 11 17464519924413745517
12166972 35 18340208591798137421
12236239 1 18412547621545400348
12516196 113 18201720656655704816
12788726 201 18341902831625755640
13533116 47 18186800283544764842
13560911 43 18201727271364524025
13782708 43 18187358831758451631
14068700 675 17918278657848624977
14251764 18 18341614832356001087
14705955 166 15625946374534110978
15119646 104 18113615664883156130
15183329 4 18342738524987179197
15352257 5 17240203252935600627
15849732 13 17203613696027121733
19301679 30 18129384787439467030
19319366 153 18260543442558607034
19841028 212 18187925020186280362
20567600 234 14404891531461781243
20567600 75 17240198820666143839
21344244 181 16443067175310118154
21781055 127 15840455690428997321
23516275 137 18190199917722537347
23522609 53 18195276418921764545
23559900 14 18041563675724970761
23569914 152 16015166829526252463
23569943 247 16951675888580172867
244849 19 18047478004299431041
3004659 81 18059580229738407661
335352 9 17703795851398522501
3383291 50 17203610419690028143
3411729 13 17273404188053347352
345986 75 18266165159226360744
34797466 226 15574719114014653751
350125 39 17774728649325737321
397830 11 14188999146398836319
4073 2 17970071251637207930
4093350 32 17095809931340989652
4098825 35 17676203537572879093
46194498 28 16153429459093748150
5104073 3 17559958900025833595
513202 73 17968371239726615269
54039377 194 18263077722524603706
59755656 215 14923941258235012849
6086070 43 18270947004363688213
86090 222 15625684768207902756
> <PUBCHEM_SHAPE_MULTIPOLES>
646.88
20.74
2.55
1.92
7.46
1.32
-0.37
-8.64
0.03
-1.86
-1.01
-2.27
-0.45
-3.32
> <PUBCHEM_SHAPE_SELFOVERLAP>
1398.415
> <PUBCHEM_SHAPE_VOLUME>
350.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$