54713956
  -OEChem-04262402303D

 28 29  0     0  0  0  0  0  0999 V2000
   -2.2364    2.4248   -0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615    0.3895    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -2.2188    0.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -0.3222   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -1.5768   -0.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -0.5667   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.7835   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    0.0429   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -0.9378   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.7554    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    1.3866    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    1.0888   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    0.1049    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997   -1.3289    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156   -1.7197   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630    0.6944    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205   -1.9973   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    2.8142    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    2.1907    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -2.5433   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   -1.8389   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   -2.2214   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -2.2429    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658    0.2528    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974    1.3045    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    1.3408   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076    2.4852   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378   -0.4587    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  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  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54713956

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 -0.15
11 -0.15
12 0.05
13 0.09
14 0.62
15 0.37
16 0.37
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.37
27 0.45
28 0.45
3 -0.57
4 -0.84
5 -0.55
6 0.12
7 0.03
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
37

> <PUBCHEM_CONFORMER_ID>
0342DE6400000001

> <PUBCHEM_MMFF94_ENERGY>
54.9829

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413103957523810424
10616163 171 18411984676135398662
10967382 1 18338797810261122150
11132069 177 18410007736879476400
11769659 78 18411416249808141190
11806522 49 18336263560861192790
12032990 46 18411704287753362462
13140716 1 18339369677094054113
13221675 6 18408885135301860234
13296908 3 18411982447247435694
13380535 76 18341050722824856039
14115302 16 18041287629201651247
14144814 61 18410855451897007922
14325111 11 18410855426243358980
14911166 2 18409720747555148037
14965852 173 18411981368651312803
15196674 1 18410856568361761858
15442244 35 18337671906570787856
15536298 74 18342175613614792112
16945 1 18410856542781790689
17804303 29 18341617031110165948
18186145 218 17458059382950728310
18522853 276 18412544314368036016
19422 9 18334016081963929398
19591789 44 16181311621963749776
200 152 17917985105655427447
20281475 54 18408886231024786422
20510252 161 18272370811006041585
20871998 184 18202002139821352303
21029758 11 18343294856053638401
21267235 1 18337963298558854898
21501502 16 18338523052660800245
221490 88 18191311674184872490
2334 1 18122626321364855213
23402539 116 18271516529785049405
23463225 33 18409450276110504726
23559900 14 18198056989992438734
2748010 2 18194958767576937653
3312278 4 18411138043222278730
335352 9 18266741285685732700
4214541 1 18410573942755770048
5104073 3 18411981368957470226
54173680 148 18410013255928483867
69090 78 18272365365097935487
7364860 26 18124595542411695688
8809292 202 18334580165461929275
9709674 26 18271248197150087454

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
7.41
2.16
0.59
3.69
0
0
-1.4
0.03
-0.81
0
0.05
0.01
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.22

> <PUBCHEM_SHAPE_VOLUME>
166.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$