44462780
  -OEChem-04242420503D

 32 33  0     1  0  0  0  0  0999 V2000
   -1.6792   -0.5482    1.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286    1.5282    0.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    2.3469   -1.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103   -3.0841    0.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    2.3186    0.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033    0.2185    0.2794 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -1.0807   -0.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    0.7475    0.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576   -0.9720   -0.3458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993    0.5643   -0.5209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6684    0.9699   -0.8051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9144   -0.7146    0.2842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9689    0.5841    0.4868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7883   -1.9595   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    1.1516    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -1.4300   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -0.4766   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -0.1638   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088    0.4556   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.3986   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036   -0.8591    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    1.3924    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -1.9051   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928   -2.1093   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    1.2084    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    2.5467   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393   -3.8652   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -2.4622   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -1.9470   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    0.6739   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218   -0.7613   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    0.2291    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44462780

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
22
19
11
5
10
16
9
20
23
4
8
13
18
6
21
14
7
15
3
2
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.58
14 0.28
15 0.84
16 0.39
17 0.5
18 0.37
2 -0.68
25 0.4
26 0.4
27 0.4
28 0.06
29 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.3
7 -0.51
8 -0.66
9 -0.82

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
02A672BC00000001

> <PUBCHEM_MMFF94_ENERGY>
46.6358

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.041

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18413387640071324906
12032990 46 18272093794838016174
12500047 106 18409443648833529295
12670546 177 18338812181975854964
12932764 1 17895463765612090401
13760787 19 18186520969432794538
14115302 16 18337119985640105061
14965852 173 18412262856697554633
15196674 1 18341050800360789248
15219456 202 18411978100202572553
16945 1 18264190461970370209
17804303 29 18411421717275141789
19141452 34 18342462581986764003
200 152 17775559832164385349
20201158 50 18339923723063312242
20645477 56 18335984164559197021
20871999 31 18410008836180315591
21267235 1 18340495542309199383
21501502 16 18337392746201862421
221490 88 18267869569631993530
23402539 116 17385442111819125022
23557571 272 18341620316823457694
23559900 14 18269825566241849449
2748010 2 18194108836287729077
2871803 45 18264759038415787111
3286 77 18200591526543117428
3312278 4 18342459209988680098
34934 24 18340202986390568778
5104073 3 18342174505391794434
5493415 88 18343018930153003690
69090 78 18338230475826346319
8809292 202 18409450297184758923

> <PUBCHEM_SHAPE_MULTIPOLES>
321.16
7.82
2.37
0.84
8.07
0.5
0.05
1.61
0.81
-1.92
0.07
-0.3
-0.17
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
670.119

> <PUBCHEM_SHAPE_VOLUME>
181.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$