68310
  -OEChem-06042102363D

 29 29  0     1  0  0  0  0  0999 V2000
   -3.8606    0.2826   -0.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    2.1367    0.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -0.3784    0.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848   -1.9959    1.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -0.8386   -0.3809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    0.4855    0.1812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5827    1.4287   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    0.9449   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    1.3335    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    0.1213   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140    1.0566    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    0.8868    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039   -0.3256   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -1.9705    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    0.0571    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444   -3.2248   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    0.4152    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    1.5577   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763    2.4350   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -0.9434   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    1.9773    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -0.1807   -2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    1.1917    1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -0.9713   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -4.0461    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658   -3.4827   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -3.0773   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481    0.6915   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871   -0.0174    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68310

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
31
22
27
30
24
23
32
10
19
25
5
28
9
26
29
11
16
18
2
17
21
14
15
13
8
12
7
6
4
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.65
10 -0.15
11 0.66
12 -0.15
13 -0.15
14 0.57
15 0.08
16 0.06
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
28 0.5
29 0.45
3 -0.53
4 -0.57
5 -0.73
6 0.36
7 0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
3 1 2 11 anion
6 8 9 10 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00010AD600000001

> <PUBCHEM_MMFF94_ENERGY>
33.5399

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 17346604092835481276
124424 183 18202001023636224636
12500047 106 18411416207127415660
12507560 18 18129660790332261920
12553582 1 17545331129540509567
13380535 76 18343301444285167622
14115302 16 18334867103932316260
15207287 21 18202561756985556110
15279308 132 18413108333726064033
15309172 13 18187087204872738293
15375358 24 18202844349091665092
15775835 57 18335138639864021953
15852999 172 18201725028547271086
15885798 251 17903083570694002307
16752209 62 18042677472398292043
16945 1 18411992359462333748
18186145 218 18272089336308905421
20201158 50 18060139821322451796
20279233 1 18131637794180647204
20524608 308 18341612654723341495
20645476 183 17095526205574334603
21501502 16 18264773349225445620
21524375 3 18334575698964895095
23184049 29 18049725414440124519
232386 152 18187650266500214006
23402539 116 18271233950543119533
23419403 2 13971400375061016359
23526113 38 17917435272131266158
23559900 14 18412827972221763588
23598291 2 17386017211981891044
23728640 28 18409447002997902410
257057 1 17620468451590163215
305870 269 18193274092446140297
43471831 8 18263645057137636243
465052 167 17314537961772401337
568465 68 17417815097337801850
57426455 114 18341324544037794520
69090 78 18131063853384842527
7364860 26 17836365943727646663
74978 22 18188775066500153684
81228 2 18118684567984622451
8809292 202 18341895195073318736
9709674 26 18202002161496622854

> <PUBCHEM_SHAPE_MULTIPOLES>
300.81
6.39
2.5
1.1
2.66
2
-0.08
-1.3
-0.09
-2.44
-0.31
0.29
0.18
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.979

> <PUBCHEM_SHAPE_VOLUME>
172.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
