65063
  -OEChem-06042102353D

 33 34  0     1  0  0  0  0  0999 V2000
   -3.5899   -1.5118    0.1252 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    1.1731    1.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    4.0287   -0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278   -0.2308    0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    1.4377    0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -2.2410   -0.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368   -0.8450   -0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983   -2.3894    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870   -3.1142   -0.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.3159    0.1806 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -0.8290    0.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    2.7627   -0.6633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4433    1.7670    0.3157 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5175    2.1643   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867    1.5045    0.3535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2115    0.6484   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    0.3913    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -0.9041   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -2.0589   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -2.0694   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    2.9189   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780    2.2534    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    1.4203   -1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    2.8951   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    2.2161    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    0.0918   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472    1.0787   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303    4.6174   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -0.9216   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605   -0.8001    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -2.9936   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   -3.0956   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -1.4140   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  9 20  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65063

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
25
24
37
13
9
26
19
15
18
30
23
4
28
36
20
6
35
21
5
8
29
32
3
14
31
7
16
22
33
12
17
27
2
10
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.51
10 -0.47
11 -0.49
12 0.28
13 0.28
15 0.58
16 0.28
17 0.69
18 -0.04
19 -0.14
2 -0.56
20 0.62
28 0.4
29 0.15
3 -0.68
30 0.37
31 0.15
32 0.5
33 0.5
4 -0.55
5 -0.57
6 -0.77
7 -0.77
8 -0.7
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 6 7 8 anion
5 2 12 13 14 15 rings
6 10 11 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0000FE2700000001

> <PUBCHEM_MMFF94_ENERGY>
12.5491

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.937

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18340208492417167062
10967382 1 18266740371137253586
116883 192 18336542725087742365
12500047 106 17687464564256206844
12506688 2 18342175574416709121
12553582 1 18337966678491992231
12633257 1 17843694261334971163
13004483 165 18339349778378767495
13140716 1 18340212873252206123
138480 1 15023585165470083021
14223421 5 18341044117233499068
14251705 54 18336831982402677483
14790565 3 17761495094297736636
14863182 85 18119819255247008988
15352361 1 18410292514834165879
15422964 175 18409444816927678533
17357779 13 18337375094118248559
17859628 97 16894833138377785091
19141452 34 18268717108587592521
19591789 44 17039521751731972764
20291156 8 18411703192399714351
20645477 70 17902217147120195367
21665056 4 17688027513972225189
221490 88 18339927009367661762
2255824 54 17905612455732026061
23557571 272 18261660498410030888
23558518 356 18188497848347645408
23559900 14 18267293249661657624
2871803 45 18335978696807333838
46194498 28 17604983888092364573
474229 33 18338793550413232952
6443956 14 18336545014505777701
81228 2 18187931616617502673
8809292 202 18122065295388165882
9709674 26 18196647398119608540

> <PUBCHEM_SHAPE_MULTIPOLES>
358.52
7.4
4.02
0.87
1.83
1.35
0
-6.85
-0.13
0.31
0.4
0.48
-0.03
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.539

> <PUBCHEM_SHAPE_VOLUME>
208.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
