666
  -OEChem-04252406553D

 33 34  0     1  0  0  0  0  0999 V2000
   -3.2267   -1.4470   -0.4194 P   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5269    1.1454    0.0733 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -0.8249   -0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -0.3848    0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -2.7218    0.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971   -2.4508    0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469   -1.7601   -1.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699    1.5136    1.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4664    1.0112   -1.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629    2.0814   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    1.9156   -0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -0.7782    0.5101 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389    1.3961   -0.3131 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927   -0.7899   -0.0957 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870    1.0287   -0.6264 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371    1.5416    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    0.0523    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446    1.0217   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325   -0.4909    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -0.2775    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241   -1.2654    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640    0.4836   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    1.7880   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    2.0839    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187    2.8860   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    0.2639    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -1.3823    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011    2.3789   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    2.0208   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1212    0.4535   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -3.5593    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9002    2.4344    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778    1.8270   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 19  1  0  0  0  0
  5 31  1  0  0  0  0
  6 21  2  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 13 28  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 15 22  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
666

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
28
16
8
30
15
18
25
26
24
10
6
32
14
22
21
4
17
3
31
29
13
5
27
11
9
20
2
12
19
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.51
10 -0.7
11 -0.87
12 -0.62
13 -0.55
14 -0.66
15 -0.85
16 0.43
17 0.33
18 0.2
19 0.34
2 1.51
20 0.19
21 0.77
22 0.55
25 0.4
28 0.4
29 0.4
3 -0.55
30 0.4
31 0.5
32 0.5
33 0.5
4 -0.54
5 -0.77
6 -0.57
7 -0.7
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 acceptor
1 11 cation
1 11 donor
1 12 acceptor
1 13 donor
1 14 donor
1 15 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 2 8 9 10 anion
6 11 12 16 17 18 20 rings
6 13 14 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
33

> <PUBCHEM_CONFORMER_ID>
0000029A00000001

> <PUBCHEM_MMFF94_ENERGY>
4.4205

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.364

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18114759213026967240
11796584 16 17489593363592647102
12107183 9 17834395622726723507
12236239 1 18272936020465298410
12788726 201 17702669839136981649
13167823 11 18342457075226643990
14251764 18 18343022190465743337
14848160 23 13110955423215478709
15183329 4 18412540994537475989
15788980 27 18060420248016035710
1601671 61 18410292514949970060
17349148 13 12679455417646763425
17834072 33 18413108377044956592
17834072 8 18413669106379025181
17844677 252 18265623254174884681
18186145 218 17603297172155872619
18222031 100 14549016581109570522
19489759 90 15841555145953166393
200 152 18343023332716171042
20621476 66 18200602401986153041
20645477 70 18339645538622712350
21421861 104 17823409401848642050
21637258 2 15841283554297480348
21709351 56 18340486776322912764
221490 88 18265337389762657816
23402539 116 18408885161530528396
23402655 69 18411700989170831002
23559900 14 18272083937587807832
29717793 49 17775011150799157852
300161 21 18410849967134119626
3004659 81 18261956250559672874
3545911 37 18409169926309906017
4214541 1 18410857676689976275
5104073 3 18409727391342015402
543358 83 18409450263231072570
58051976 100 18412825815246211429
59755656 520 16877664569252533643
633830 44 17822007622869559987
7495541 125 12468648243470450846

> <PUBCHEM_SHAPE_MULTIPOLES>
388.59
13.58
2.34
0.95
0.26
0.65
0.18
-2.79
2.15
-1.23
-0.04
-1.07
0.14
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
786.058

> <PUBCHEM_SHAPE_VOLUME>
227.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$