1715213
  -OEChem-05052413403D

 35 35  0     1  0  0  0  0  0999 V2000
    3.1315    1.9215    0.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680    0.2220    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -0.0902   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362    0.3917    1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655   -0.9377   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952    1.5142   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -0.6465   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494   -0.9494   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -1.2189    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    0.7745   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664   -0.3361   -0.0201 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2975   -1.5016    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    0.4916   -1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -0.8138    1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864    1.1786   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687    0.6576    2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -0.5246    2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    1.1853    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428   -1.8803    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244   -0.7195   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423   -1.1097   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455    1.6873   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400    2.4007   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    1.4592   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -0.6011   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -2.0377   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813   -1.8985    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358    1.6696   -1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777   -0.6201   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552   -2.3944    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    1.1643   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141   -0.4267    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576   -0.4647    2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253   -1.9072    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    1.6018   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1715213

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
3
10
2
11
14
12
9
8
7
4
13
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 0.06
12 -0.15
13 -0.15
15 0.45
2 0.14
27 0.15
28 0.15
3 -0.14
30 0.15
31 0.15
35 0.06
7 -0.14
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
4 2 4 5 6 hydrophobe
6 3 7 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
001A2C0D00000005

> <PUBCHEM_MMFF94_ENERGY>
45.0526

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 16153714219081791925
10608611 8 18412262822169264733
10799339 124 17603584084476589008
10980938 120 18412546539461723708
11031198 65 16988564610839333646
11132069 177 18409728439345689895
11543360 7 17275096245752377909
11615757 297 18060138738732334201
11769659 78 13118004439189078353
11796584 16 14418427632587051833
12162725 195 17847066566539651768
12173636 292 16774078449576694135
12251169 10 18187359961165649172
124424 183 16225766320236512127
12507557 5 18201431471980648040
12644460 14 16807039677510123988
12824470 246 14274324551887106329
12932764 1 18334019367097147718
13296908 3 17385730183427934154
13675066 3 17167864145001992047
13760787 19 13984675757989613323
14144814 61 17458634397261412911
14178342 30 17677893616210677026
14289901 80 17775570848882561319
14787075 74 17986385801260484563
15239191 94 12612757925366649561
15775835 57 18259703411057570234
16945 1 17822588160861855407
17804303 29 17968938566146566426
18186145 218 17917159294580916735
19026448 4 17632300034212866063
19026448 5 17274826813806124631
200 152 18259982700302362543
20281407 28 12468355760429198166
20281475 54 16226057673284536527
20374829 77 9583250435111525180
20528008 55 18335136518150171167
20645476 183 15195280936993068796
20645477 56 18337115541129642885
20645477 70 12973602252835021178
21501925 9 17603591867284389967
22485316 2 12396298183655554902
22854114 59 18410576197233694937
23402539 116 18410283692649242638
23463225 33 17240769445219746686
23557571 272 17418105329684114397
23559900 14 18059014973661959094
2748010 2 17679869206566669743
474 4 18060140946340282288
6333272 397 18272652389125004114
633830 44 17489319546278640509
69090 78 18341893021719978303
7364860 26 18120088373297366954
81228 2 17242458205144427173
90316 7 16515681117868330317
9882013 296 18334575792984625237

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
7.49
1.57
1.28
0.64
0.27
-0.35
1.24
-1.75
-0.34
-0.1
-0.07
0.04
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.214

> <PUBCHEM_SHAPE_VOLUME>
176.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$