43174741
  -OEChem-04242420213D

 31 32  0     1  0  0  0  0  0999 V2000
    1.1435    0.9787    0.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -1.5615    0.3013 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -1.4553   -0.0419 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4050   -0.1575    0.5644 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5177    0.9029    0.4894 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1594   -0.3585   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    0.0176    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -1.5786   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    2.1567   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016    0.6903   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156   -0.4938    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645    0.8515   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784   -0.3326    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    0.3400   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -2.3131    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274   -0.1844    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    0.8916    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102   -0.2981   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901   -0.4480    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255   -2.3775   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399   -0.6922   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603   -1.7347   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   -2.4464   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    2.2372   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    2.1630    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407    3.0518    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    1.0934   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -1.0220    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952    1.3741   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   -0.7314    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    0.4651   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43174741

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
9
8
2
12
3
7
10
5
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.9
20 0.36
27 0.15
28 0.15
29 0.15
3 0.27
30 0.15
31 0.15
4 0.42
5 0.28
6 0.27
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
6 1 2 3 4 5 6 rings
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0292CB5500000001

> <PUBCHEM_MMFF94_ENERGY>
28.9592

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18201436948084906114
10608611 8 18187358809777252013
107287 299 18413113874196790144
11031198 65 18341613736875706604
11471102 20 18411979148311612776
12326174 3 18200035027773187926
12932764 1 18186525379947476227
13581323 91 16443066101620904345
14026960 21 17970351635708530380
14415576 193 18342459218389015821
15219456 202 18260547827007455385
15279307 12 17060616681507270879
15279308 16 18187077364881078097
15309172 13 18343304811497141002
15775835 57 18272087261702246180
16945 1 18341331102569029882
1813 80 17200534922284041750
18175812 5 18259704510052207303
18186145 218 17774726462665092408
19049666 15 17897158022878306409
19422 9 16917072148413473687
19786989 88 18272092703415215215
200 152 18130779045560937151
20201158 50 18335420115057153283
20279233 1 18113336405829897915
204376 136 18198619024706434600
20645464 45 18113900451195139009
20645476 183 16774075181275627493
20645477 70 18342170025603864511
20715346 28 18113339717022810249
21499 59 18130505348464245820
21524375 3 18197213865936055784
21639500 275 18201146741292197680
21730867 7 18409169908955807514
22096605 113 18411128164860911725
22892500 29 18115576063565361150
23402539 116 17677320732219185707
23557571 272 17749119897958680427
23559900 14 17458624467608442842
2748010 2 18113339691353226711
3248919 1 17846500296851051067
474 4 16986851670481386904
53748568 43 16917354735918576181
57812782 119 18113333089825033931
77492 1 17060337409711275073
8030462 33 16487252141131119395
81539 233 18334858355073183116
8272917 22 17845384254178807495

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
6.19
1.67
1.16
1.54
0.09
0.21
1.78
-0.35
-1.71
0.3
0.58
-0.23
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.938

> <PUBCHEM_SHAPE_VOLUME>
158.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$