132306315
  -OEChem-06192423273D

 32 33  0     0  0  0  0  0  0999 V2000
   -0.6270    3.5871    0.3135 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -1.7677    0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -1.2427   -0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -0.9594    0.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -0.9090   -0.4746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -0.0102    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -0.4216    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524   -0.9988    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927    0.5194   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793    0.0602   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547   -1.7731    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    1.3450    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    1.8757   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    2.2864    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9940   -2.1187   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704   -0.5728   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867    0.3356   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427    0.7647   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -1.7070    2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476   -0.4885    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6011    0.7285   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960    0.0378   -2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -2.5020    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949   -2.3259   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    1.6845    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231    2.6190   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885   -2.1925   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -3.1149   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -0.5337   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    0.6468   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7852    1.4275   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.4773   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132306315

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
12
26
23
7
6
9
19
3
15
17
16
20
4
10
22
5
18
27
25
11
24
13
2
21
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 0.42
11 0.3
12 -0.15
13 -0.15
14 0.19
15 0.56
16 0.62
17 -0.14
18 -0.3
2 -0.36
25 0.15
26 0.15
29 0.37
3 -0.56
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.73
6 -0.14
7 0.08
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 2 3 7 9 10 15 rings
6 6 7 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
4

> <PUBCHEM_CONFORMER_ID>
07E2D58B00000001

> <PUBCHEM_MMFF94_ENERGY>
38.9998

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.585

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410576180412690916
11961588 58 17314208018031720197
12054548 360 18341324608267222559
12173636 292 17981035311080777757
12553582 1 18340474647699499243
14420673 8 9510924564911741204
14790565 3 17909553861463449945
15475509 8 17916599631042634221
16945 1 18124294035859912881
17134986 127 17185315344423998165
17492 89 18335702672545834786
17959699 21 17822284648239053221
192875 21 18114176424450670672
19765921 60 17530962449663715275
20300324 65 18411987948994988460
20344682 6 18342177760708342274
20871999 31 18410567388656788671
22182313 1 18124850564758274161
22213442 358 18342170120114178671
23352939 185 18201164350853134545
23402539 116 18408595946949157222
235170 7 17632031771083066092
23557571 272 18131080311419926412
23558518 356 17975976462423807771
23559900 14 18055061074272520290
238078 22 18340490062015208835
2748010 2 18196061500646405169
4340502 62 16298961836069174721
465052 167 12175332665153780279
474 4 17385449821406857550
532947 4 17981885560123960104
67856867 119 18261383439424435898
6786 2 14829146683174268640
7364860 26 18053934336904609545
84936 31 16342556535385525544
9981440 41 18186523215853749890

> <PUBCHEM_SHAPE_MULTIPOLES>
340.57
8.29
2.62
1.08
9.17
1.7
0.06
-1.27
-3.78
-1.67
0.27
0.43
-0.07
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.796

> <PUBCHEM_SHAPE_VOLUME>
191.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
