6446
  -OEChem-07012622323D

 53 56  0     1  0  0  0  0  0999 V2000
   -0.5052    0.0041    1.4359 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0459   -0.8064    0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -2.3093   -1.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099    0.3200    1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184   -0.4150   -0.0940 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8103    0.8867    0.0768 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4119    0.8246   -0.5585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3988   -0.3391    0.0957 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9779    0.0059    0.5529 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8393   -1.5447    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -0.4217   -0.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3846   -1.6858    0.1046 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7791    1.9689   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632    1.4696    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    2.1624   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -0.7949   -1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329    0.9677   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389    2.1181   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722   -1.4394    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339   -0.0655    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -0.8597   -1.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818   -1.3245    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507    1.1969    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244    0.0813    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    1.0656    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059    0.6532   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -1.3482    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -2.4934    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -2.3750    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478    2.9441    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    2.0850   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    1.5346   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505    2.1120    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    2.9673   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486    2.4247    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431   -0.0941   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276   -1.7877   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567   -0.8173   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    2.0213   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254    3.0793   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -1.2872    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742   -2.4670    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    0.5336    2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -1.0998    2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    0.2916    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -0.3410   -2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -1.9354   -2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851   -0.6525   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636   -1.7244    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -2.0052    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5215   -1.5892   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356   -3.1633   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691    2.1958    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 49  1  0  0  0  0
  3 12  1  0  0  0  0
  3 52  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6446

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.34
11 0.14
12 0.28
17 -0.28
18 0.14
2 -0.68
22 0.06
23 -0.14
24 0.49
3 -0.68
4 -0.57
49 0.4
52 0.4
53 0.15
8 0.34
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
5 5 6 9 13 14 rings
6 11 17 19 22 23 24 rings
6 5 6 7 8 10 12 rings
6 7 8 11 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000192E00000001

> <PUBCHEM_MMFF94_ENERGY>
91.5286

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.762

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18336536205158328507
10646746 165 18410852119102742884
10863032 1 18343587364616151109
11132069 177 18411136931158097249
12236239 1 18059857281415423659
12403259 226 18334006164863785780
12403259 415 18343293756905858224
12403814 3 18412537722036153557
12422481 6 18337952268797684153
12553582 1 18334569140085584644
12592029 89 18408324354444288210
12633257 1 18187370947702750099
12788726 201 18201452367218732400
13140716 1 18336547243145106177
13214271 11 18409726257961213487
13224815 77 18334852831291741756
13583140 156 17096343147108901086
13675066 3 18059856185676627730
14178342 30 18193270785200295656
14223421 5 18262518066034741949
14341114 176 18187086148125887984
14341114 328 18260269659192382195
14787075 74 18040437732472667001
14790565 3 18120104024089836533
15196674 1 18408041839953505741
15209289 33 17894348873711637443
15788980 27 15357694197863046427
1601671 61 18341899601319497881
16945 1 18188481393879268668
17349148 13 17313103042509145826
17492 89 18042115466836808754
17980427 23 17986370382602406320
1813 80 17022911146504038525
18186145 218 18202281381752614014
19141452 34 18271810146513051343
19591789 44 18337672017744344703
19784866 170 18411142415926435695
20028762 73 18197782300732643071
20261772 1 18413105078204046750
20739085 24 18261683648231223396
21033648 29 17774424010962509832
21267235 1 18334304153514645067
21421861 104 17896034343322058443
22182313 1 18268709402909471876
23184049 59 18410576218560968381
23227448 37 18412545444329401047
23402539 116 18333725832348050983
23557571 272 18338522940954564957
23559900 14 18267021652877781638
2748010 2 18196081141389477126
2838139 119 15696603135514508193
296302 2 14979953696331906769
3286 77 17312817173786347900
335352 9 18335984185780546956
34934 24 18336259068657743093
350125 39 18408889533923754564
4340502 62 16486979500896907847
465052 167 18040724670441952579
484985 159 14572046698478213922
5104073 3 18335702792672186865
59755656 215 18261957336579964742
633830 44 18410572916068812526
7064713 232 18202282519887194963
7097593 13 17318150745694692290
9709674 26 18408609153625523686

> <PUBCHEM_SHAPE_MULTIPOLES>
469.03
9.3
2.1
1.34
2.15
0.38
0.05
0.17
-3.18
0
0.41
-0.34
-0.31
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1015.421

> <PUBCHEM_SHAPE_VOLUME>
258.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
