24901794
  -OEChem-05042410323D

 27 28  0     0  0  0  0  0  0999 V2000
    1.2761    1.9061    0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902    0.4977   -0.0527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -1.6151    0.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015   -2.8509    0.1107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272    0.4550   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -0.2711   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5070    1.2405   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    1.3677    1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -0.1800   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    0.6748   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621   -1.5556    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425   -2.2278    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143    0.5282   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    1.7478   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    2.5527    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973   -2.2700    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1233   -0.3003   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    2.0380   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998    1.7010   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    0.5825   -2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566    2.1705    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    0.8006    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949    1.8304    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903   -3.3114    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319   -0.3238   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    2.0101   -0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    3.5584    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  2  0  0  0  0
  3 12  1  0  0  0  0
  4 16  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24901794

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
8
2
7
6
5
9
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.28
10 0.09
11 0.07
12 0.16
13 -0.15
14 -0.15
15 -0.01
16 0.48
2 -0.62
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.62
4 -0.56
5 0.14
6 0.48
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
017BF8A200000001

> <PUBCHEM_MMFF94_ENERGY>
25.6561

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.531

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 17982171428862530072
10756046 5 18341034277553569535
10967382 1 18410857637829717584
10980938 120 18408885126796276160
12173636 292 17977102688758565044
12644460 14 18262531294301944434
13132413 78 17765716819299503945
13140716 1 18338797926620904440
13294875 104 18200297914468870080
13380535 21 18335712653832721019
13380535 76 18336822086713657483
13464514 151 18342189838261529564
13897977 150 18410292523202106271
14614273 12 18189887798416763255
14648413 74 18408886217633989242
14897335 6 18410849984277085007
15042514 8 17471855183173340786
15442244 35 18196938764316298561
15475509 8 17124829092402952550
15490181 7 18196934594040554894
16945 1 18411136905066481656
18186145 218 18342183301226690732
18219364 16 18337114570061105465
193761 8 18410574023896490219
20510252 161 17837496614889539745
20671657 1 18412825759211319338
21029758 11 18050279272143140966
21041028 32 17980492156694803969
21501502 16 18411415124706421487
21524375 3 18337388356666125671
21639500 275 18339349782642060573
2334 1 18122907800483753728
23402539 116 17478322501624381462
23419403 2 17537205468318053634
23559900 14 18272099348763960964
238 59 17975375128447727109
25 1 18411706486507670668
2748010 2 18266748076292738982
305870 269 18336824298848401914
3071541 12 18411704253293377810
3071541 158 18117276943602738358
3071541 250 18123761854762335454
3091708 16 9260526158540347298
350125 39 18409174337241585291
43471831 8 18191582171552741938
7364860 26 18411981330260650054
81228 2 17258212402730958218
84936 182 18201997728921971288

> <PUBCHEM_SHAPE_MULTIPOLES>
308.46
5.94
3.09
0.85
2.48
1.27
-0.06
-3.4
-0.38
-2.3
0.31
0.63
-0.35
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.373

> <PUBCHEM_SHAPE_VOLUME>
169.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$