57408911
  -OEChem-04202400303D

 33 35  0     1  0  0  0  0  0999 V2000
   -1.3012    2.4531   -0.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -1.4182   -0.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    1.5893   -0.4949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    0.3895    0.7376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3963    0.6090    1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    0.7217    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -0.5890   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -1.3237   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -0.9670    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306   -1.9158   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    1.5393   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -0.7213   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027    0.6495   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -1.5275    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    1.1641   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054   -1.0007    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.3476    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    0.4158    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586    1.5457    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -0.1801    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    1.4341   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297    1.1443    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606   -1.2418    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9215   -0.3693   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -0.6633   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089   -2.1450   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -2.8111   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235   -2.2481    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    2.4661   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851   -2.5971    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    2.2217   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   -1.6480    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    0.7658    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57408911

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.06
11 0.57
12 0.18
13 0.12
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.63
29 0.37
3 -0.55
30 0.15
31 0.15
32 0.15
33 0.15
4 0.12
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
6 12 13 14 15 16 17 rings
7 2 3 4 9 11 12 13 rings
7 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
8

> <PUBCHEM_CONFORMER_ID>
036BFD8F00000003

> <PUBCHEM_MMFF94_ENERGY>
57.9853

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342735247769181799
10967382 1 18409730677113419126
11132069 177 18343864402907534154
11578080 2 17915150564569005001
12236239 1 18273497884066319811
12251169 10 18412547583207140658
12403814 3 18408888404299571313
13140716 1 18337961197913256394
13221675 6 18335425655617621706
14144814 61 18410295813168368402
15196674 1 18410575084673634927
15442244 35 18266176132883891946
15536298 74 18343585161693554010
15775835 57 18341620312734173112
16945 1 18261966210013494516
17802600 8 18411976953857533808
18186145 218 17385718114591080875
200 152 18272645766248406543
20261772 1 18340498793593726307
20510252 161 18199750254324904312
21267235 1 18411146852205964622
21339142 126 18336262353753985981
21501502 16 18412546500791018360
2334 1 18194127545017622882
23388829 49 18409171016946808036
23402539 116 18341040861247453246
23419403 2 17556821953990415169
23463225 33 18409451396864840862
23559900 14 18060416937213487688
2748010 2 17688037822088758440
3286 77 17704063010716076306
34934 24 18408318904040787136
5104073 3 18411138038916801747
537710 114 18411985796852356681
57005193 9 18411975875462234599
69090 78 18341049635939452891
9709674 26 18411987944563299814
9981440 41 17329140781364056584

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
7.27
2.05
0.87
1.96
0.28
0.1
-1.08
0.16
-0.35
-0.3
-0.46
0.05
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.357

> <PUBCHEM_SHAPE_VOLUME>
180.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$