3014565
  -OEChem-10111911283D

 41 40  0     1  0  0  0  0  0999 V2000
    7.3687    0.6807   -0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253   -1.3028    0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113    0.1666   -0.1834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8599   -0.5397    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    0.3517   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -0.4154    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808    0.4364   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -0.3392    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3498   -0.8594   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    0.5091   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938    1.3791    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -0.2462    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7343   -0.3046   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    0.6156   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3133   -0.1318    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    0.5201   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248   -0.9087    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937   -1.4212   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521    1.2208    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    0.7257   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272   -0.8070    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -1.2827   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    1.2947    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    0.8417   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -0.7357    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -1.2033   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3416   -1.2518    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1709   -1.7130   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    1.3985    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    0.8652   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3613    1.0851    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187    2.1322    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481    1.8813    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246   -1.1431   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824   -0.5960    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7618    0.1655   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4710   -1.1147   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0496    0.4297    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    0.9805   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    1.4760    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2252    0.2164   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 41  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3014565

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
2
13
18
16
12
14
8
6
5
4
22
9
7
15
21
19
10
3
11
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
14 0.06
15 0.66
2 -0.57
41 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 13 hydrophobe
1 2 acceptor
3 1 2 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002DFFA500000001

> <PUBCHEM_MMFF94_ENERGY>
5.5378

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18335143111853417889
12091667 2 17847061086910390285
13073987 5 15625675916227277463
13533116 47 18040990701534107146
1420 363 16153430536755719368
14251764 18 18411419509609048129
14251764 46 18410573993746666983
15716309 27 18412261744543832663
17834076 25 18411419513909290199
18006028 8 18409728469611265309
20281389 69 18412261744137969016
20621476 8 17676485016992002871
21315763 28 18342457045135421121
22224240 67 17022619801671499394
23035841 295 18333167267197536363
23402539 116 18060133249859088661
23521765 1 18341894099423985687
23536379 177 18412826871834507594
33532 11 18334010558779100330
33684 2 18113334215291055730
42788 4 18413108363759108545
57583515 80 16515402967839611373
59755656 520 18334851749535639279
8209 1 18410573993741385748

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
23.77
1.01
0.67
6.86
0.07
0.02
-1.46
0.08
-0.31
0.12
-0.21
0.04
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.922

> <PUBCHEM_SHAPE_VOLUME>
189.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$