3083570
  -OEChem-04262408433D

 37 37  0     1  0  0  0  0  0999 V2000
   -4.2118   -1.0645   -0.4296 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785    0.9381    2.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -0.6675   -2.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    0.0952    0.9044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -0.7071   -1.2408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    0.6937   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    0.5412    0.3310 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6659   -0.7877    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706    2.1019   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    0.7541   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    0.5746    1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -0.3023   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -2.0536    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290    3.1668    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    0.5420   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -0.5193   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455   -3.3056    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994    1.2990    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -0.8381    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043   -0.8086    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    2.2408   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    2.2550   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    1.7909   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    0.1389   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -2.0616   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -2.1649    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    3.1153    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    3.2095    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265    4.1456   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    1.1216    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    0.8701   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -0.5123   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762    0.1295    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778   -1.2617   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -3.3641    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -3.3173    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -4.2015    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3083570

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.38
11 0.57
12 0.57
16 0.5
2 -0.57
3 -0.57
33 0.37
34 0.37
4 -0.49
5 -0.49
6 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 14 hydrophobe
1 15 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
4 7 8 10 13 hydrophobe
6 4 5 6 11 12 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
002F0D3200000002

> <PUBCHEM_MMFF94_ENERGY>
56.5825

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.815

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18263353703435542485
11578080 2 17985797420436887409
11680611 10 18056210067843577403
12423570 1 12780954724446143408
12716301 132 16414358844825114619
14817 1 10947498254669990969
14993402 34 18200322146189135380
15207287 21 17168139087349283082
15852999 172 16950291727614928498
16945 1 18340191003410486525
19010151 120 18340777017264687644
20082192 1 17554907472296773240
20233049 118 17560805463453994217
20344682 1 17168138004927970750
20473742 2 17899127492906474413
20511035 2 17622984821578698780
21501502 16 18192431857527323124
22344851 12 8414092214320872570
23419403 2 16884920237920913016
23728640 28 15593827139910294098
3060560 45 18117830217000038519
4175511 335 18187079589653097167
54276843 12 17987805253190991676
589210 1 18047472219110123732
68250623 7 18046626711521347988
9999458 23 18192708075922850503

> <PUBCHEM_SHAPE_MULTIPOLES>
332
4.65
2.79
1.56
2.61
0.49
0.16
1.65
-1.04
-1.5
0.82
0.06
-0.02
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.032

> <PUBCHEM_SHAPE_VOLUME>
198.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$