228987
  -OEChem-04162413323D

 35 35  0     1  0  0  0  0  0999 V2000
    5.5682    0.0948    0.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184   -0.0460    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    0.0455   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834   -1.0854    1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -0.4790   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521    1.2861    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    0.2095   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    0.2988   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512   -1.0855   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    1.2546    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -0.0027    0.4119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1190   -1.0021   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850    1.3378   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126   -1.5017    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    0.6753    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -1.1386    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734   -2.0953    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448   -0.8267    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537   -1.4769   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386   -0.5099   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    0.2199   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1276    1.1631    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177    1.6433    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500    2.0731   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    1.3066   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -0.3669   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -2.0376   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794    2.1602    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054    0.4480    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -1.8881   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    2.2868    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -2.0006   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -1.9779    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932   -1.6868    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479    1.7731    0.1098 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>
228987

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
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>
2

> <PUBCHEM_CONFORMER_ID>
00037E7B00000001

> <PUBCHEM_MMFF94_ENERGY>
44.8287

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18113336431330903493
11132069 177 17917716790189583773
11401426 45 18272086093813981149
12119455 92 16343703218591640388
12251169 10 18341612637712102052
124424 183 18113897182703875749
12670546 177 9006765476134798297
13214271 11 18343866615237671861
13288520 33 16081371877650291723
13675066 3 18334013891134969582
14252887 29 18340778078522445470
14289901 80 15267341846782659159
14943859 89 10663818581168022948
15209294 21 17561094557523216769
15375462 189 18409443709226796130
16945 1 18200888352244354807
17834072 33 16950573220024579446
19026448 4 16370727058355074613
19784866 170 18342183228043006348
1986462 14 11602544230084314681
200 152 18113892775592741343
20510252 161 18059860510898800536
20645477 70 18115856439220893510
21119208 17 10303814285226106762
22485316 2 16443339871294488674
22854114 59 17418376891422631612
23402539 116 17988917868769392693
23402655 69 10375883956353602402
23463225 33 18408325466719179972
23557571 272 15195574524146597841
23559900 14 18040151812579208376
26918003 58 17822006519152434232
2748010 2 17983593913567111997
296302 2 18343865498171647785
34934 24 18271806753636508933
42 15 18260267430347013362
5104073 3 18339079294191661250

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
9.75
1.39
1.01
6.5
0.01
-0.03
0.05
-1.96
-0.32
-0.18
-0.62
0.2
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.958

> <PUBCHEM_SHAPE_VOLUME>
177.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$