498002
  -OEChem-04232422443D

 42 47  0     1  0  0  0  0  0999 V2000
    0.2893    3.1487   -0.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -0.8837   -1.2401 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.1775    0.8401   -0.3352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -0.1163   -0.0306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0096    0.8175    0.5011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5480   -1.0088    1.1521 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7324   -1.7535    0.7735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6860    0.9445    2.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -0.0438    2.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    2.1121   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -2.6496   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -1.8544   -1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    0.3152    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    2.1361   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444   -0.7974    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    0.4623   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -1.5657   -1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572   -0.7726   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -1.1904    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    1.3024   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183   -0.3426    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.8999   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -1.7448    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -2.3721    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    0.6928    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    1.9616    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027    0.4992    2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -0.5652    3.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    3.0012    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    2.1102   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -3.4199   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -3.1807   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808   -1.3098   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -2.5562   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357    0.8573    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841   -2.5162   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115   -1.8081   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811   -1.1136   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -2.1616    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    2.2748   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501   -0.6512    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404    1.5609   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 18  2  0  0  0  0
 13 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
498002

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.06
12 0.27
13 -0.29
14 0.57
15 -0.14
16 0.12
17 0.41
18 -0.29
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
3 -0.48
35 0.15
38 0.15
39 0.15
4 0.57
40 0.15
41 0.15
42 0.15
5 0.14
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
5 3 4 5 10 14 rings
5 4 5 6 8 9 rings
6 15 16 19 20 21 22 rings
6 2 4 5 13 17 18 rings
6 2 4 6 7 11 12 rings
6 3 4 6 7 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0007995200000001

> <PUBCHEM_MMFF94_ENERGY>
78.0879

> <PUBCHEM_FEATURE_SELFOVERLAP>
43.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18269549442815176571
10948715 1 18264770961133743793
10967382 1 18335139825607298380
11315181 36 17775293790012887108
11578080 2 17914016937709996281
12173636 292 17417810578541563856
12236239 1 18343584053233418955
12403814 3 18412542081322424913
12423570 1 15748052376083901455
12592029 89 18339648840946109003
12654903 92 18195514007663149151
13024252 1 17095527292137737321
13140716 1 18263639563737620024
14142880 1 18272374135352848840
144361 1 18341611486439307875
14787075 74 17604721104291410875
15309172 13 18340215106898775098
15775835 57 18341898476322759968
15852999 172 15792015536771829883
1601671 61 18271522010210830453
16945 1 17829888728848860817
17492 54 18262794206524888807
19010151 120 18408885135523321915
200 152 18260822709124977066
20691752 17 18052507110444934707
20905425 154 18047751490615598388
2334 1 18408040723546929932
23388829 49 18408887330162212285
23402539 116 18341884229948063310
23419403 2 16334347589856587228
23559900 14 17132116862226309240
2748010 2 17185032765703586764
296302 2 16081095887114741782
34934 24 18189047595524268781
427121 178 15909998611064103979
5845 1 8307422458139352491
77492 1 18343585152613164986
90525 40 18343017757379142046
9981440 41 17040625661375371856

> <PUBCHEM_SHAPE_MULTIPOLES>
436.92
5.37
2.55
1.51
3.15
0.5
0.66
0.04
-0.29
-0.15
-0.91
-0.63
-0.12
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1003.559

> <PUBCHEM_SHAPE_VOLUME>
222

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$