71466
  -OEChem-04262422013D

 38 38  0     1  0  0  0  0  0999 V2000
    0.6170   -2.5691    0.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390    0.9680    1.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417    0.8178   -0.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    0.6357   -0.5520 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -0.4514    0.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6695   -1.4876    0.0146 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1528   -1.0564    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893    1.6826   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -0.8658   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -1.7131   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    2.2422    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461    2.7580   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -0.2313    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346   -0.9517   -1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    0.3392    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.3812   -1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078    0.2643   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -0.0964    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -1.9343   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -1.8393    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   -0.3526    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    0.2819   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231    1.3398   -0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610   -2.1275   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -2.5460   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -1.0018   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    3.1975    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    2.4409    1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    1.5919    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    2.3488   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    3.5620   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    3.2072   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -0.1824    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -1.4511   -2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -3.0557    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -0.4468   -2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    0.9233    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372    0.6687   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 35  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71466

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
7
15
10
6
8
13
16
9
5
14
11
12
20
17
18
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
2 -0.53
22 0.36
3 -0.53
33 0.15
34 0.15
35 0.4
36 0.15
37 0.45
38 0.45
4 -0.9
5 0.27
6 0.42
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 donor
1 3 donor
1 4 cation
1 4 donor
3 8 11 12 hydrophobe
6 9 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0001172A00000001

> <PUBCHEM_MMFF94_ENERGY>
35.1517

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17531249401008720447
104564 63 17977384932803167244
11640471 11 18272085041088161437
11725454 13 15867678511384544463
12670545 47 17458064867613292387
13134695 92 18042393652337496782
13464514 151 18269567185953122748
13693222 7 18265332991890284700
14115302 16 17560508552006216615
14250199 8 18413388730660572276
15342168 16 18042972154114556125
15775835 57 18342454889083074085
16945 1 18262800657476414490
17357990 137 17916881122433868331
1813 80 18125449614128466766
18186145 218 18334282176204005839
18219364 16 18113614599077021899
18981168 100 18043259130965068718
192875 21 17846490405393766257
19765921 60 18268694181819804475
20510252 161 17183628131273016272
20645476 183 17846492681663058807
20671657 1 18272372005370602040
21475661 188 17533197697217560117
21486144 27 18113616815280257206
21524375 3 18339922739747987982
21639500 275 18409720777013198870
22094290 62 18343022172858671194
2255824 54 18408317787761110526
22892500 29 18041555841271911415
23175994 123 17969504801686626686
23402539 116 15625366914420181595
23557571 272 15983680346410000471
23558518 356 18118392080564838266
23559900 14 15285629933282316419
23598291 2 18202006499244864405
2748010 2 18188214328676474778
3060560 45 18339350860510599102
312423 11 18202289134163542335
350125 39 18117851116627788690
474 4 18408598192889771528
5262128 65 16198482054846677248
526903 126 17698995511879466545
6049 1 17385447621877212836
7364860 26 18201995556248247920
74978 22 18411982481301498382
7615 1 18060696212539097621
77492 1 18131347501288080439
81228 2 15808021935033895362
84936 182 18200583825935982760
9971528 1 18130219355651444658
9981440 41 17625235887047974896

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
6.74
2.49
1.44
2.53
0.64
-0.02
1.91
0.79
-3.02
0.01
0.59
0.31
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.388

> <PUBCHEM_SHAPE_VOLUME>
192.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$