35802
  -OEChem-04182409533D

 35 37  0     0  0  0  0  0  0999 V2000
   -5.9364    2.9667   -0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -2.6588    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023    1.8392    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8386   -0.4163   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    0.8585   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -0.9994   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    1.1236   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -0.1729   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -1.3218   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -1.4591    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966   -0.1985   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   -2.5798    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409   -2.6298    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    0.3144   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -1.5507    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -0.3423    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200    0.1898   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192    0.1906    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395    1.3185   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7388    1.3194    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1489    1.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    0.7276    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6144    1.5980    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498    0.7329   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    1.8452   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422   -3.4950    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -3.6091    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    2.1252    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037   -0.2469   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023   -0.2453    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591    1.7578   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577    1.7593    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039    1.0472    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238    2.5653    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9045    1.0493   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35802

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
12
15
13
10
16
11
5
2
4
14
3
8
9
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.19
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 0.25
15 0.4
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.19
22 0.78
23 0.28
24 0.15
25 0.27
26 0.15
27 0.15
28 0.37
29 0.15
3 -0.43
30 0.15
31 0.15
32 0.15
4 -0.57
5 0.03
6 -0.57
7 -0.49
8 -0.15
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 4 acceptor
1 5 donor
1 7 donor
5 5 6 8 9 14 rings
6 16 17 18 19 20 21 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
14

> <PUBCHEM_CONFORMER_ID>
00008BDA00000001

> <PUBCHEM_MMFF94_ENERGY>
58.7235

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.665

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187089459688033361
10411042 1 17618223248994684551
11089746 13 17704347775896386840
12107183 9 18262507075630735058
12293681 160 17918276437075752370
12390115 104 18411428331540718815
12403259 118 17749682864986489077
12403259 415 18130220583505533818
12422481 6 17313101947540399460
12788726 201 17345475877851901593
13073987 5 18334856164672212506
13540713 4 18267605562303885879
13540713 5 18265594555552533803
13782708 43 11386630941774534720
13785724 45 17975968775276873594
14251764 75 17554624894036766809
14790565 3 18263367052616021492
14950920 106 14707218737809191453
15064981 113 16557620799167371213
15183329 4 18413671301576610310
15188451 53 14418428723667032785
15716309 27 10881399833355731036
15778101 99 18410858775842927311
1601671 61 18335419080297095564
17093844 174 18340203094070381768
17780758 139 12540686016598207327
18608769 82 18340490071306880587
18927931 339 8935010286449220633
19784866 34 18410292471979347531
20281389 69 18334858329119003400
20621476 66 18408889537960103012
21033648 144 18334286536165614831
21033648 29 18270671091042234256
21236236 1 18339078301774939055
21279426 13 18271535225809493246
21304253 335 18333735736653237004
21307412 95 12319152012242435429
21421861 104 17750220423389071906
2303208 19 12685077173919548616
23081809 10 17968092084311831846
23402539 116 18272367616082629382
23402655 69 18273492360079065831
23559900 14 18059575849794555248
270888 7 18339079281613116313
2838139 119 18271802436640637956
293599 30 18411139147435113986
314194 84 8718822098398541540
34934 24 18410290289803547875
350125 39 18339364188347688003
4015057 19 12679173972994014286
474 4 18197496221829656379
4938544 92 13407340847024659135
5104073 3 18113617867568753659
59755656 215 18340774724274216038
6327066 14 18409725124253741557
6328613 192 18337674221875334044
636775 72 18196931291902340256
7226269 152 18201723959385530448
7808743 9 18409164420161722145
7970288 3 9150878478331568289

> <PUBCHEM_SHAPE_MULTIPOLES>
433.5
16.09
2.76
0.86
20.83
0.7
0
-15.17
0
-1.86
0
-1.21
-0.21
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.083

> <PUBCHEM_SHAPE_VOLUME>
235.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$