5358392
  -OEChem-05211315163D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.6850   -2.5539    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737    1.8042    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -2.3947    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -0.4607    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -0.1796   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    0.8104   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    0.0049   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043    0.1834   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -1.4917    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -1.4174   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337    0.4349   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969   -0.7994   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    1.5326    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434   -0.4352   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124    1.8969    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012    0.9129    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    2.1524    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    1.4241    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462    1.4216   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132   -1.8637   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318    2.3328    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146   -1.2002   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918    2.9465    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6496    1.1966    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -1.3712    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270    3.2438    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    1.7780   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508    1.7779    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5358392

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.56
11 0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.28
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
3 -0.57
4 -0.53
5 -0.48
6 0.44
7 -0.12
8 0.12
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0051C33800000001

> <PUBCHEM_MMFF94_ENERGY>
49.2471

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18264205816615681477
10967382 1 18410855442995817349
11471102 20 18339077073356036262
122479 349 18334579087504025338
12346645 44 18410011035498775161
12390115 104 18270982205298474105
13081056 2 18411421704353446565
13140716 1 17832997417925316523
13380535 76 18410292527471108978
13583140 156 16805869805733236337
14123255 52 18411135870190587244
14325111 11 18410855421842714757
14415576 193 18410014325370033436
14897335 6 18411135852884104550
15196674 1 18410575097590250277
15442244 35 18051412864172490697
15536298 74 18342176609498604630
15775835 57 18343584032038001407
16945 1 18338517555155480263
18186145 218 18200320913554314701
204376 136 18409731793604332624
20510252 161 18342462568827244065
20645477 56 18339079414535465520
20645477 70 18200876171311278943
21267235 1 18339369578135946967
21501502 16 18339920399323030155
21524375 3 18411980264987330898
21652331 79 18409729573365203629
221490 88 18337963289742261947
23402539 116 18342730844973795684
23402655 69 18201719548237618413
23558518 356 17612868610244652824
23559900 14 18196929972523888562
2748010 2 18337116661525198423
3545911 37 18335987484806189733
449060 50 18408606946434203341
474 4 17895479227621242388
474229 33 18338517555593330179
4990 188 17988933244968324014
5104073 3 18262523585537242425
58051976 378 18341891853298677285
6333272 397 18409167748587446016
633830 44 18272653394352930781
69090 78 18412542141056529454
7364860 26 18268993081405306662
77779 3 18411702050091121549
7808743 9 18121778589542780656
9709674 26 18411143510974739391

> <PUBCHEM_SHAPE_MULTIPOLES>
321.39
8.83
2.42
0.59
0.65
0.47
0
-4.95
0
1.13
0
-0.05
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.71

> <PUBCHEM_SHAPE_VOLUME>
176.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$