66716
  -OEChem-10101915373D

 40 42  0     0  0  0  0  0  0999 V2000
   -3.2502   -1.5793    0.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086   -1.4691   -1.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    2.4108   -0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340    0.3485   -0.0317 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614    0.5622    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837   -0.7586   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    0.5049   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    1.1798    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -0.7940   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -1.4228   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    1.1784   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    0.7124   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039    1.2263    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450   -1.3762   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -0.2618    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    0.5972    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694   -0.7016    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370    2.0501   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175    0.1121    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806    2.4238   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708    1.4549    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -2.4980    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696   -3.9001    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    2.1940    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273   -2.4390   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    2.2420    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   -2.3910   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.6483    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250    1.1219    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0391   -1.1908    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368    2.8611   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7436   -0.5795    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574    3.4691   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3167    1.7473    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862   -2.2821    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -2.4739   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844   -2.3549   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715   -4.6335    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -4.1576   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -3.9750    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 37  1  0  0  0  0
  3 11  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
 10 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66716

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 -0.15
11 0.54
12 0.12
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
37 0.45
4 -0.55
7 0.09
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
6 12 15 18 19 20 21 rings
6 5 6 13 14 16 17 rings
6 5 6 7 8 9 10 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>
7

> <PUBCHEM_CONFORMER_ID>
0001049C00000006

> <PUBCHEM_MMFF94_ENERGY>
81.9372

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.56

> <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 18343580729065855936
12107183 9 17475514971791985576
12236239 1 14924233685521051964
12616971 3 17095249124248876188
12990986 174 18264211486109935155
13402501 40 18342174436413983789
13583140 156 17988920106531574345
13668630 136 14562539448549298512
14341114 176 18412268311248355712
14429380 30 18049160274407700059
14790565 3 17835521905651331884
14844126 61 18335423525836719435
15042514 8 18335146444964304523
15196674 1 18412825793892661668
15348495 7 18342171198235457560
15788980 27 18113341894450104840
17349148 13 16008753481042454408
17492 89 18191589872529050995
17844677 252 18410862053246521752
1813 80 17240206503998815188
19141452 34 18408045096161201853
21033648 29 17846202376254413730
21065198 57 18411138026084802313
21236236 1 18412823607907607143
21267235 1 18408893923285002193
21682296 61 17201649840054447582
220451 1 17967534537068527450
22122407 14 16343708742109500953
23402539 116 18334009493009408652
23559900 14 18412536639520415401
23622692 118 18267862964394337543
26918003 58 18272088275151056201
3383291 50 18187935014881068523
3545911 37 18341332206175346737
4015057 19 18201142339589392993
4073 2 18408887343363540986
4214541 1 18410293592844453513
5104073 3 18342453738495673282
5364581 5 18196924681235255728
5924683 9 18411418457964884187
59755656 215 18268433438935250318
67856867 119 18188214320108016428
9709674 26 18342463617010338791

> <PUBCHEM_SHAPE_MULTIPOLES>
450.74
14.3
3
0.79
6.65
2.15
0.03
1.12
-2.76
-5
-0.3
0.31
0.14
1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
989.15

> <PUBCHEM_SHAPE_VOLUME>
243.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$