115834
  -OEChem-04232417353D

 44 45  0     1  0  0  0  0  0999 V2000
   -0.0418   -1.0046    0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -0.4763   -1.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225    0.4677   -0.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -1.1058   -0.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547   -0.3984    0.4575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0646   -0.1059   -0.3262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4394    0.6353    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702    2.3559   -0.4369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5832    1.3295   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    2.0641    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683   -1.8137    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    3.7747   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767   -2.1246    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -1.9735   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -1.2645    0.3983 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1637   -0.8659   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139   -0.3178    1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650    0.7664    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776    0.0573    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -0.3324    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -0.2316   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283    0.4901    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598    0.5711   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    2.2820   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    1.5535   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    1.4488    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391    2.7676    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    2.2184    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -2.5381    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    3.9117    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    3.9961   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    4.5108   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767   -1.5854    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150   -3.1928    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -1.8940    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463   -1.3402   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   -3.0056   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668   -1.8223   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492   -2.3123    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955   -0.8473    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758    0.0985    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0064    1.1487    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    1.5896    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -1.7509   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115834

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
15 0.36
16 0.66
18 0.06
19 0.57
2 -0.57
3 -0.57
4 -0.73
44 0.37
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 donor
3 11 13 14 hydrophobe
5 4 15 17 18 19 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001C47A00000001

> <PUBCHEM_MMFF94_ENERGY>
42.3363

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18130496453486755553
10498660 4 18408878521342595524
10608611 8 18270394971689190096
10670039 82 18262247715889134916
10989021 7 18266178520975099929
11132069 177 17988070196822833874
11265709 11 18339079423478743535
11370993 144 17560536001173892779
11552529 35 17775282794137304947
11615757 297 16128369397940646907
12173636 292 18049437050563094949
12500047 106 18048875199878110420
12553582 1 18265610056089030995
12633257 1 18270956830446644824
12670545 47 17988064639245896737
12788726 201 18263348236316623665
13083527 12 17909535496314160407
13140716 1 18410019857604655713
13583140 156 17915714545520045794
14081887 123 18338505365969612344
14289901 80 18334575716118306434
14787075 74 17752206351372493506
16945 1 18191881037083713797
17357779 13 18128794495765911325
200 152 17603581975801062611
20510252 161 18410577266685989131
21041028 32 18265063599252572913
21524375 3 17617651056349828261
22112679 90 18337689597499077069
23402539 116 18408320012242920582
23419403 2 17755270673252275829
23503958 25 18272923934580568552
23557571 272 18342745112934209077
23559900 14 18267303136618435190
23598294 1 18336255782501528803
312423 11 18114457882147623458
34934 24 18335417925124836331
5104073 3 18411696557107688162
5283173 99 18189877778596023005
6049 1 17988374654296120030
7097593 13 17610321771815830370
7808743 9 18337394821061956760
81228 2 18338807706514469241
9709674 26 18198061369978437767
9925002 15 17196556119803328062

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
8.29
3
1.14
6.82
2.71
-0.01
-2.35
0.74
-3.61
-0.14
0.16
-0.37
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
752.77

> <PUBCHEM_SHAPE_VOLUME>
213

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$