5338394
  -OEChem-07012623203D

 36 38  0     0  0  0  0  0  0999 V2000
    7.7467   -1.3279   -0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    2.1678    0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    0.5407    0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    0.0574   -0.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476   -0.7517   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7566    0.5961    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -1.0531   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218   -0.0404   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821    1.6027    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242    1.2850    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218   -1.7586   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1278    0.8975    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6798   -1.4410   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0820   -0.1157   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -0.3695   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    0.3553    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    1.1027   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1491   -0.9470    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    0.9533    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118    0.5349   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226   -1.5147    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041   -0.7739   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6548   -2.0882   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740    2.6456    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    2.0956    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306   -2.8015   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4652    1.9266    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4232   -2.2292   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1394    0.1309    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -1.4400   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    2.1218   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -1.5471    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1458    1.1222   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681   -2.5323    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -0.9406   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730   -0.6754   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 36  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5338394

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.3
16 0.09
17 -0.15
18 -0.15
19 0.54
2 -0.57
20 -0.15
21 -0.15
22 0.08
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.51
30 0.06
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
36 0.45
4 -0.37
7 -0.15
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
6 16 17 18 20 21 22 rings
6 5 6 11 12 13 14 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0051751A00000001

> <PUBCHEM_MMFF94_ENERGY>
64.2894

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18337671898024012741
10299344 5 18334859411561492782
10595046 47 18407761426292724560
11315181 36 18343867727877022129
11524674 6 16702302377945195463
11646440 116 16200434675870038698
11719270 70 17988925552877712526
12091667 2 17603305943191143369
12107183 9 17688305690266236728
12166972 35 18409169934578762680
12236239 1 18334295374865242557
125118 31 11815905564860501027
12516196 113 18343017792340416424
12616971 3 16415190217539803957
13288520 33 18411699898861106477
13533116 47 18259980457638396346
13668630 136 18201725029201463702
13685833 64 18412825785513736688
13885169 127 18411699855083524801
14251764 18 18410857672458390468
14251764 46 17132115736375204414
14933364 13 18408886247830362565
15183329 4 18334575728670879450
15348495 7 15769483339399366490
15419008 42 17840866274463127140
15419008 47 16415476030506961168
15716309 27 18343864428851437263
17844677 252 18412549824790341568
17857418 61 18409729564569267899
21150785 3 15502096362494587987
21267235 1 18408889551134772073
21315763 28 18410292514585869308
221357 26 18259701203376211036
22956985 138 17342677561157554430
23035841 295 18410856564420040675
232437 2 18410293589615135502
23402539 116 18413103983615075485
23522609 53 18193307188990298692
23536379 177 18409730655506616585
23559900 14 18337667645931991225
23569943 247 17387683917022958762
29717793 49 18408046217184329780
3004659 81 18333168367305178632
335352 9 18411978071356347317
34797466 226 17131838698812295704
3545911 37 18411981356019761381
397830 11 15912183481838276154
4073 2 17895761819558436770
4214541 1 18411136931205797409
4325135 7 18410293605555275783
465052 167 18273217500132459582
5104073 3 18201161056956058265
559249 180 18412261731854128967
59755656 215 18411421691474053479
59755656 520 17821725066057437299
6138700 20 18409449180973030475
67123 10 18411419515148876470
9996256 80 18409729551858263917
999808 66 17967825985350027939

> <PUBCHEM_SHAPE_MULTIPOLES>
431.05
22.62
1.72
0.65
9.7
0.07
0
-6.55
-0.92
-0.19
0.05
0.14
-0.01
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
949.389

> <PUBCHEM_SHAPE_VOLUME>
232.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
