3036246
  -OEChem-04242402443D

 42 44  0     1  0  0  0  0  0999 V2000
   -4.4322   -1.3787   -1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    0.2514    0.0826 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3351    1.3854   -0.6912 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5407    1.9650    0.4620 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3338    0.8017    1.0976 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6355    0.7532   -1.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -0.2101    1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    0.2759   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -0.2729   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017   -0.4827    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    2.5333   -1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    2.7758    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -0.7096    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557   -0.0557   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464   -1.5100    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820   -1.0834   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -1.8079    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -1.0033   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -2.2273   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678    2.6687    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    1.2205    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.5496   -2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    0.2728   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578    0.1912    2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -1.1569    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637   -1.2070   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -0.5091   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    3.3750   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317    2.2183   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    2.9076   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    3.7025    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    2.2272    1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    3.0619    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -0.2830    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -1.6330    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    0.4778   -1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790   -2.0861    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639   -2.6092    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -0.1728   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788   -2.1146   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739   -2.3782   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9408   -3.0937   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 40  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3036246

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 -0.14
13 0.41
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.29
19 -0.3
2 -0.81
3 0.14
36 0.15
37 0.15
38 0.15
39 0.15
40 0.45
41 0.15
42 0.15
5 0.27
7 0.14
8 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 19 hydrophobe
1 2 cation
6 2 3 4 5 6 9 rings
6 3 4 5 7 8 10 rings
6 8 10 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002E545600000001

> <PUBCHEM_MMFF94_ENERGY>
56.5776

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.962

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18114454549036372873
10465860 71 17603585257029255390
10610426 29 17988924487271687211
10863032 1 17677337262904658612
11315181 36 18196372512641250694
11578080 2 15552439640997007705
12035759 4 16805877395035198870
12293681 4 17702944708907846857
12326174 3 17625843912240496969
12363563 72 18342745117371978038
12423570 1 10657889202617039385
12725867 57 18044366356222655277
13134695 92 18200874109990798449
13544653 18 18342744030855820366
14178342 30 13685202897414932219
14817 1 12641586166732885721
16752209 62 17604410921927061709
16945 1 17895462653131288184
17357779 13 18409161112805055582
17980427 23 15769783463651318665
1813 80 17489040322318694628
19765921 60 13334729146059592232
20820808 20 12035714410478350708
20871999 31 17749388139640135526
21069387 34 18058446663763451367
21296965 67 18343299275432041592
22620623 9 18264205820514730932
23419403 2 18198316589814896876
23526113 38 17969221316395923421
23557571 272 18337658755544763496
23559900 14 18259976064514346288
25 1 12324237269829498830
2748010 2 17533771882614782571
3027735 51 18192434065220277842
3286 77 17775280599071120867
394222 165 15838454737657976139
4072396 5 14476966701022985163
463206 1 18412260648911486639
5845 1 10850303522692473453
7364860 26 17537160615990573981
81228 2 18267038162447172400
84936 31 17912070965463917488
90316 7 13686289154420068762

> <PUBCHEM_SHAPE_MULTIPOLES>
380.16
6.24
2.56
1.68
3.77
1.16
0.14
-6.22
-2.07
-0.57
0.16
-0.19
0.37
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
811.47

> <PUBCHEM_SHAPE_VOLUME>
209.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$