5359421
  -OEChem-04252417083D

 42 46  0     1  0  0  0  0  0999 V2000
    1.9265    0.5930    1.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    2.0129   -0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856   -1.5397    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914   -0.4392    0.4480 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4063    0.6491    0.7028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4519    1.2223   -0.2555 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8154    1.5151    1.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3322    0.0292   -0.7378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1516    0.0987    1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473   -0.4622    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    2.0689   -1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    2.5511   -0.0068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4988   -1.0801   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    3.1481   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -0.9054    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -1.3307   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435   -0.4932    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -1.4025    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -2.3334   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -1.4837    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -2.4183   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    1.9145    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    2.0657    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648    0.4227   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    0.9385    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -0.3848    2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.5535   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917    1.4562   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891    3.3579    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -0.7495   -2.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -2.0218   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407    3.7770   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194    3.7910   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064   -1.8786    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838   -1.0628    2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -2.3812   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748   -1.0322   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947   -1.5501    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -3.0480   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    1.3275   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981   -3.2117   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330   -2.3021    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 40  1  0  0  0  0
  3 20  1  0  0  0  0
  3 42  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5359421

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.14
12 0.28
13 0.14
15 0.27
16 -0.14
17 0.08
18 0.27
19 -0.15
2 -0.68
20 0.08
21 -0.15
3 -0.53
39 0.15
4 -0.81
40 0.4
41 0.15
42 0.45
5 0.14
7 0.28
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 cation
5 1 5 7 10 17 rings
6 10 16 17 19 20 21 rings
6 4 5 6 8 9 15 rings
6 5 6 7 11 12 14 rings
6 5 6 8 10 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0051C73D00000001

> <PUBCHEM_MMFF94_ENERGY>
78.431

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.776

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17968107463835338341
10948715 1 17760939840977937509
11578080 2 17415242188404998513
116883 192 18337950070186209941
12035758 1 18122907525880446281
12403814 3 18341037524437750242
12592029 89 18047762777657848273
13140716 1 18268982086447089912
13172582 1 18131062727718672042
141345 1 11039765929035823617
14142880 1 17771622343676167248
14181834 199 18341058526680004775
144361 1 18127106620404326402
14817 1 9686198198066603700
15881359 60 18056168367879551947
16945 1 17985807431962799539
17357779 13 18127111009976941431
19868273 325 18193280697651966086
21029758 27 18411981347524954366
22182313 1 18196628779758341408
23419403 2 17914022388075683737
23493267 7 17758955922738276306
23557571 272 18050852117991141870
2748010 2 18126825145701941732
3060560 45 18121504823446427245
576247 118 18118433694285976883
81228 2 17832445101925960697
8272917 22 18266753548550741443

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
4.3
3.09
1.55
1.33
1.45
-0.23
-2.74
-0.76
-1.49
1.25
0.35
-0.01
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.229

> <PUBCHEM_SHAPE_VOLUME>
211.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$