23199082
  -OEChem-04192420403D

 35 36  0     1  0  0  0  0  0999 V2000
    0.0336    0.5309    2.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -0.1004    0.1443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722   -1.5019   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1973    0.1203   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403    0.8085   -0.1563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0210   -2.2058   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227   -1.1408   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086    2.2588    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817    0.4566    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857    3.2629   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    0.0065    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    0.4674   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842   -0.8757    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    0.0459   -1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -1.2971    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -0.8362   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -1.6581   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -1.9051    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    0.9990   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152    0.2058   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299    0.6689   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798   -2.5701    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -3.0638   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7708   -0.9921    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5507   -1.4310   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104    2.5111   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    2.4089    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    3.1789   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678    4.2818   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    3.1322    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    1.1738   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -1.2494    1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4092   -2.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296   -1.9848    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9199   -1.1634   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23199082

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
52
33
49
16
40
15
9
30
48
47
45
11
24
25
23
31
14
51
17
13
27
35
28
46
37
38
44
34
42
29
26
41
10
36
43
19
3
5
32
39
22
20
6
18
21
4
12
7
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.81
3 0.27
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 0.27
5 0.33
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 cation
5 2 3 4 6 7 rings
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0161FD6A00000001

> <PUBCHEM_MMFF94_ENERGY>
34.7553

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18410579530223242933
10618630 7 18202563998858510807
11471102 22 15913324693603800098
11578080 2 17388781328575444988
12202030 40 17273711870513646782
12251169 10 11671780459873411022
12400797 292 18114468979973519852
12553582 1 18409732880500395763
12892183 10 13326861045204463903
13296908 3 18342170124282584419
13583140 156 17628602330002474770
15775835 57 11242245281541567607
15848700 24 18130213943734111263
15852999 172 17625816063856763516
15906896 17 17972336017999663457
16752209 62 18264190436427283365
16945 1 18339641135684745289
17804303 29 18131070463519034331
17844478 74 15913332351635834642
18186145 218 15574711400111003870
18219364 16 14924529471571197636
192875 21 16950274097138200908
19862831 5 17603583023609195327
200 152 18040718065162137070
20281407 28 18273495684452415475
20361792 2 18270959145671263775
20645477 70 17834666476999001263
20671657 53 18340490057545960437
20711985 344 18271247110322680481
20871999 31 18334290972745187135
21061003 4 16702297945000517762
21452121 199 18056188313992244725
21524375 3 17466231824999391904
21634736 98 18261960738325308574
228727 97 17894632530410564361
23382010 3 16588866922473590675
23402539 116 18410288073568521596
23402655 69 17458625575556823470
23419403 2 17559363968791430088
23557571 272 18271517629096496400
23559900 14 18270106921597499962
23598291 2 17607520224867836194
25 1 15140957327239182754
2748010 2 18196634388842880457
3082319 5 18040436585695390806
603831 33 18187368705703447374
6992083 37 17392750376561936192
7364860 26 17908983549866692613
7615 1 17896037651037589352
77492 1 17822292319113888496
81228 2 18270967838685343833
84936 31 17415553487217900160

> <PUBCHEM_SHAPE_MULTIPOLES>
318.42
6.67
2.46
1.21
0.76
1.85
0.22
-4.31
-1.98
-1.58
-0.02
0.72
0.04
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.301

> <PUBCHEM_SHAPE_VOLUME>
183.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$