5578
  -OEChem-11151304283D

 39 40  0     0  0  0  0  0  0999 V2000
   -2.6987    2.5018    0.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -2.1358   -0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726    0.3515   -0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -0.9052   -0.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    1.4185   -0.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -2.4149    0.1769 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815    0.6079   -1.6816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829   -0.3313    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -0.1509    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -0.1025    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -1.2361    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638    1.1031    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    1.2718    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -1.0674   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514    0.1866   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   -1.1049    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843    1.1476    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945    0.3616   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122    3.3649   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -2.9217    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701    0.0555   -2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    0.3682    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -1.3085    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -2.2209    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    1.9535    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    2.0000    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -2.7382    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -3.1115   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    2.9157   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408    3.5850   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556    4.3018   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286   -2.3133    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -3.3698    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334   -3.7236   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501   -0.9600   -2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    0.1809   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903    0.7505   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    1.5430   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710   -0.1541   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 17 26  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5578

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
13
16
12
14
15
3
9
8
2
4
10
6
7
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.14
11 -0.15
12 -0.15
13 0.08
14 0.08
15 0.08
16 0.41
17 0.16
18 0.72
19 0.28
2 -0.36
20 0.28
21 0.28
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
3 -0.36
38 0.4
39 0.4
4 -0.62
5 -0.62
6 -0.9
7 -0.9
8 0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 6 donor
1 7 donor
4 4 5 7 18 cation
6 4 5 10 16 17 18 rings
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
9

> <PUBCHEM_CONFORMER_ID>
000015CA00000001

> <PUBCHEM_MMFF94_ENERGY>
100.2487

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335132128709425332
10756046 5 18269557143834138514
12173636 292 18337946805752140815
12363563 72 15769769118275874712
12670546 177 18272375273867068732
12707595 3 16200424754637931688
12714826 92 17917993897095026643
14420673 8 8862129150172212888
14790565 3 18268430132127515057
16752209 62 18059844031104010763
16945 1 18267282310490452027
17134986 127 17831573180916146145
20361792 2 14836403623131485424
20645477 70 16486961917184668728
20693207 138 17632282484813035657
20739085 24 15538132478607414425
20871999 31 18343304759984063240
21713013 43 17988933292307883436
22182313 1 17980736540824102145
22393880 68 18342748390753904862
22907989 373 18342175566190823565
23402655 69 18335708213226816624
23557571 272 18335988678485507071
23559900 14 18271515481596764432
2748010 2 17908391974277633529
2838139 119 17023757848305200332
2871803 45 18272368736763573594
3082319 5 18412546496496109722
4028521 119 18113896052621347589
474 4 17458354052193475532
6049 1 17846210102779298960
633830 44 17679028097034668649
7615 1 17896020097157909720
9709674 26 18201719505288172814

> <PUBCHEM_SHAPE_MULTIPOLES>
394.64
9.13
2.82
1.41
6.51
0.5
-0.28
0.25
-5.11
-3.04
-0.09
0.12
0.16
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.047

> <PUBCHEM_SHAPE_VOLUME>
219.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$