19360941
  -OEChem-04252405323D

 32 32  0     0  0  0  0  0  0999 V2000
    2.1708   -0.7563   -1.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396    1.1450    1.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497   -0.6562   -0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    0.1833    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    1.3377   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -0.9851    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627   -0.2918   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -0.1903   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    2.5754   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -2.0878    1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    0.8256    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705   -1.1102   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    0.9217    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476   -1.0143   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    0.0016    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    0.1016    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769    0.5663    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    0.9801   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    1.6393    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893   -1.4142    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782   -0.6104    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    2.9979    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    2.3505   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    3.3436   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -1.6920    2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943   -2.5717    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719   -2.8587    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    1.5763    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -1.9109   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    1.7313    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995   -1.7413   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097    1.2031    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19360941

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
17
41
45
18
38
39
46
26
3
44
19
10
31
36
43
24
27
5
9
22
28
42
34
33
15
8
37
20
29
2
35
30
6
12
11
25
40
32
7
13
23
4
21
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.09
16 0.63
2 -0.65
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.5
4 0.06
7 0.42
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
3 2 3 16 anion
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
01276CAD00000001

> <PUBCHEM_MMFF94_ENERGY>
38.4552

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17821453464951661272
11132069 177 17632293445964862879
12251169 10 18411692180356560642
12616999 72 17775293793379361964
12644460 14 18409740564128147856
12670546 56 17968088690881589957
12932764 1 18186801370229617190
13533116 47 17967531247071091363
13538477 17 18270674380818286454
13583140 156 18113616824344795915
13675066 3 17095239211801940741
13760787 19 18336826506235005142
14289901 80 18113899390064105273
15669948 3 17916578877027177303
16945 1 18341335483250932311
1813 80 18119530943205018142
18186145 218 18408325475398772453
19026448 4 17240757381020342645
20233049 118 17775566472579899496
20539784 86 17968088742542445464
20559304 39 18410290281677531680
20645477 70 18334853909355166582
2255824 54 18333169488244085506
22854114 111 18333449859008168608
23048698 100 18335137600613720642
23493267 7 18200321042735974398
23557571 272 15122934239989768639
23559900 14 17845945017535180038
2748010 2 17553770564204070101
31174 14 18113891659307543260
3286 77 17676481701403980842
4072396 5 18128807565541472163
42 15 18113615647086153931
474 4 18043532926609456196
4990 188 14764358149201382412
5104073 3 18342179968737758027
5374978 207 18272650138751804993
537710 114 17989211481513702697
633830 44 18271534113212217735
7097593 13 18339064987703499202
7364860 26 18408040706799492850
9981440 41 17048226569080566752

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
8.01
1.88
1.23
5.78
0.45
0.09
0.64
-1.73
-2.21
-0.31
-0.42
-0.43
-1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.161

> <PUBCHEM_SHAPE_VOLUME>
180.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$