131750873
  -OEChem-09042102063D

 43 43  0     0  0  0  0  0  0999 V2000
    1.2603   -0.3630   -1.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -2.0138   -1.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    2.5351    0.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318    3.1720   -0.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    0.0117   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    0.1293    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795   -1.1052    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    1.2745   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -1.1881   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817   -2.2958    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4659    1.4210    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -2.3424   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -2.8577    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292   -0.7076    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -2.0854    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    0.2773    0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   -0.3878   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783    1.5819    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262    1.9017   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756    0.9169   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    2.1255    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769   -0.1636   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731    0.9671   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    0.2983    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426   -0.8142    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093   -0.9439    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -2.0701    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373    2.2159   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    1.0966   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -3.2562    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -2.1625    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0533    0.5064    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0095    2.2441   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6341    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -3.8490    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822   -2.4783    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139   -0.0160    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254   -1.1450   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1743    1.1522   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3765    3.2058   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    3.0087    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    1.7900    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941    1.3839    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 39  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131750873

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
54
25
10
26
74
41
35
2
49
16
75
21
27
11
6
53
50
43
68
46
77
24
15
32
71
52
33
34
18
14
13
48
45
44
39
58
62
36
40
28
3
70
51
57
67
17
42
5
19
20
64
31
12
72
61
63
66
76
55
47
30
9
56
69
73
4
23
29
60
65
38
59
22
37
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.12
12 0.49
13 -0.14
14 0.03
15 -0.18
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.57
20 -0.15
21 0.28
3 -0.36
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.53
40 0.45
7 0.06
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 10 anion
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
4 5 6 7 8 hydrophobe
6 14 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
146

> <PUBCHEM_CONFORMER_ID>
07DA5BD900000001

> <PUBCHEM_MMFF94_ENERGY>
49.7453

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18410576189641273120
10411042 1 17832990829351695075
10498660 4 18269276772384253140
10675989 125 17399228655992277005
10730089 173 18341615949659303976
10759866 29 18261951856549562826
11135609 187 18265891359700001689
11370993 70 18190176780880334133
11961588 58 18187914059096573333
12035758 1 18190768447718495763
12107183 9 17971743381939291202
12596602 18 17676484004049699530
13402501 40 18271805760797476384
13403585 85 18339924939388279240
13994607 96 18341890800889122470
14251764 30 11599135786845938653
14251764 38 18126004854277532946
14251764 75 18053389794743974785
14739800 52 18337094736344699082
14765038 42 18058185959174705921
14790565 3 17334217828367522673
17492 54 18128514047550284799
18336668 15 18187929555470998732
20101258 96 17907019826036431706
20511986 3 17676753319652390784
20715895 44 17468183454360464685
22956985 138 16529774988631660155
23198884 109 15339125658478300518
23559900 14 18054221025771670746
445580 37 18336278933356403644
526903 126 18195530277579515065
6299153 45 18262231120235275106
9981440 41 18261115140711499299

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
12.41
3.44
1.03
28.61
0.24
-0.01
7.57
-0.86
-3.06
0.16
-0.4
0.04
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
826.558

> <PUBCHEM_SHAPE_VOLUME>
237.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$