40573824
  -OEChem-04232403393D

 38 40  0     1  0  0  0  0  0999 V2000
    0.3629   -2.3428   -2.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855   -1.5963    1.0645 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -0.7106   -1.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480    1.2422    0.0961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -1.2150   -0.1508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7174    0.2053   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -1.4523   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880    0.4375    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    0.3714   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    1.2050    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -3.0445    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694    0.0546   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842    1.0368    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    0.6087   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    2.2186    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -3.4489    2.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    1.6177   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    2.4180    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474    0.2710   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620    1.2532    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    0.8703    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -1.8550   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -1.2343    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -3.4846    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -3.4817    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -1.0416   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172   -0.4088   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    1.3364    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792   -0.0153   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    2.8869    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -3.0567    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -4.5397    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   -3.0766    3.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132    1.7737   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    3.2100    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -0.0261   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    1.7191    1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164    1.0389    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  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
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 19  1  0  0  0  0
 12 27  1  0  0  0  0
 13 20  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40573824

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
5
9
2
7
8
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.18
11 0.27
12 -0.15
13 -0.15
14 -0.15
15 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.9
20 -0.15
21 -0.15
23 0.36
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.63
5 0.39
6 0.3
7 0.57
8 0.09
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
1 4 acceptor
6 8 12 13 19 20 21 rings
6 9 10 14 15 17 18 rings
7 3 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
026B1B8000000001

> <PUBCHEM_MMFF94_ENERGY>
72.56

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.607

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18338243660933255801
107951 10 18188781668613928374
10906281 52 18129681797687654320
1100329 8 18262230032838896618
12532896 13 18264201594520086488
12549972 3 17025723547183088049
12592029 89 18334287656561092313
12788726 201 17545305836688911866
13004483 165 16675255177559245123
13009979 54 16412684241556091275
13083527 12 18119788245488095435
13583140 156 17896309393038418737
14178342 30 17967830357394178113
14468879 13 17340952770435619320
14955137 171 18121781629947252698
16945 1 18059027119734065308
17980427 23 17623534611525660297
1813 80 17838050399362347075
18186145 218 18272936037297488780
204376 136 18186805819778909601
20567600 347 18409731780920280559
20645477 70 18270961241937220141
21120745 212 16966891836550057330
21421861 104 18050295769006958897
21524375 3 18341047509899181228
22182313 1 17842582870091548142
23419403 2 17836133035830156298
23558518 356 17762885972100713864
23559900 14 17201636632961043711
25 1 18272096001923919692
2748010 2 17841454797078966100
298252 57 17989207092051695582
3759504 43 18115029748336716612
394222 165 18341325634864620571
404807 14 15835398809031112302
4280585 95 16411288957089471150
4340502 62 18334584551340722899
469060 322 17605564460508182027
474 4 18343305902672652329
495365 180 17750506275000272735
5895379 119 17269760113896475921
6138700 20 18200322009620386150
633830 44 18413392050770934701
69090 78 18059852925949606500
7364860 26 17988088768356302437
81228 2 17613719636075249683
81539 233 18335138678624177189
9981440 41 16837667849676300168
9999458 23 18259984860164152948

> <PUBCHEM_SHAPE_MULTIPOLES>
411.36
7.73
3.16
1.71
6.03
3.16
-0.01
-6.23
0.05
-2.82
1.99
-0.18
1.39
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.974

> <PUBCHEM_SHAPE_VOLUME>
223.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$