3020492
  -OEChem-10101916323D

 43 43  0     0  0  0  0  0  0999 V2000
   -3.3314    1.3653    0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4339   -0.5332   -0.0008 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7651    2.9036    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    1.5952   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257    1.7042   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5806    0.3834   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2243    1.0326   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -1.3086   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -0.6555   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    2.4761    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    0.6875   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    0.0346   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399   -2.4039    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -1.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294   -1.6535   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    2.8569   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    2.8567    1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535   -3.2836   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -3.2819    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264   -1.8572    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269   -1.8570   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    3.3286   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003   -2.2532   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704   -0.3813    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -2.6995   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    2.0317   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    3.5917   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261    3.3672   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242    3.3655    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    3.5924    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    2.0313    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886   -3.7955   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -4.0578   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922   -2.6801   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927   -2.6772    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -4.0564    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -3.7936    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304   -1.2692    2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922   -2.1146    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -2.7964    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -2.7961   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926   -2.1145   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314   -1.2688   -2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  CHG  4   1  -1   2  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
3020492

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.52
10 0.14
11 0.13
12 0.13
13 0.14
14 0.14
15 -0.15
2 -0.52
25 0.15
3 -0.52
4 -0.52
5 0.91
6 0.91
7 -0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002E16CC00000001

> <PUBCHEM_MMFF94_ENERGY>
178.2928

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.91

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194682570703518597
11578080 2 16952806143441519358
11680986 33 18338522928486368433
12553582 1 18411419535622062163
13140716 1 18050286169670773059
14022347 108 17761792662500801699
14178342 30 18410847750778352200
1420 336 17978792307370280875
14223421 5 18408890646040488539
14790565 3 17615713038510717717
15042514 8 17688873038767783251
15309172 13 17834118919833179123
16945 1 18338799034369135943
193761 8 18410856516916969925
19591789 44 18050296052347997894
20028762 73 16831239069645318831
20645477 70 18267015245092706687
20739085 24 17973187276665887849
20905425 154 18341335479035066878
21421861 104 18261114058632629947
21501502 16 18338792308624423715
21524375 3 17979637054433756330
23184049 29 18120933897907710922
2334 1 17618222149112947199
23388829 49 18340761649919026039
23419403 2 17324020072049937134
23557571 272 17336465238645425550
23558518 356 18261677068678591745
23559900 14 18337100246033696329
2748010 2 18267584611120333679
34934 24 18266172833953239686
350125 39 18265622163295948169
352729 6 17186160310440582709
589210 1 18411139095763540203
7364860 26 18341895194656639327
7832392 63 18268148660701206327
81228 2 17691686684195304458
9709674 26 18339361855811304535

> <PUBCHEM_SHAPE_MULTIPOLES>
398.73
4.95
4.46
1.08
3.1
1.51
0
-0.51
0
-2.03
0
0.12
0.34
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.46

> <PUBCHEM_SHAPE_VOLUME>
226.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$