446541
  -OEChem-05052421203D

 43 44  0     0  0  0  0  0  0999 V2000
    3.4717   -2.4998   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    2.9361   -0.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -1.0962    1.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -3.2666    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -2.6460   -0.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038   -0.8967   -1.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -0.3500   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367    0.9221    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   -1.0188    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461    0.9803   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    1.6219   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.4139    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696    1.6365    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333   -1.2614   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -2.3902    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679    1.5274    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040    1.7069   -1.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853    1.0319    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    0.9298   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493   -0.5201   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680    0.5011    1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631    3.9012    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   -1.3353   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    1.2614    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620    2.7005    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509   -1.4393   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -0.9439   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184    1.9047   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490    2.2317   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    1.0264   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    2.4343   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0930    1.4905   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    1.4060   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9917   -0.9887    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789   -0.5500   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336    0.6009    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -0.5596    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    1.0498    2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961   -2.0115    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    3.5721    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    4.8268    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    4.1054    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864   -3.1807   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 39  1  0  0  0  0
  4 15  2  0  0  0  0
  5 23  1  0  0  0  0
  5 43  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
446541

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
64
86
38
62
97
82
30
4
79
9
74
10
70
69
47
58
27
24
102
2
91
104
51
5
34
11
19
103
95
44
96
106
3
60
68
55
12
93
37
50
89
42
1
101
63
15
16
21
45
67
13
73
6
80
72
61
107
81
35
105
85
99
65
66
33
71
26
54
100
46
32
14
109
84
31
40
18
36
75
90
52
112
111
20
98
39
29
43
88
17
59
57
23
41
7
78
110
56
83
48
94
108
25
87
53
92
77
28
76
22
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 -0.14
11 0.08
12 0.08
13 0.28
14 0.42
15 0.63
16 -0.29
17 0.14
18 -0.28
19 0.14
2 -0.36
20 0.06
21 0.14
22 0.28
23 0.66
28 0.15
3 -0.53
39 0.45
4 -0.57
43 0.5
5 -0.65
6 -0.57
7 -0.14
8 -0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 21 hydrophobe
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 23 anion
5 1 7 9 14 15 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0006D04D00000008

> <PUBCHEM_MMFF94_ENERGY>
60.8708

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13912328967119538551
10759866 29 18412266168043578391
11578080 2 18056172714529634504
12400797 292 18412544335837526249
12553582 1 18339079259642141563
12788726 201 17703803483471141513
13004483 165 17758948234350859416
14576447 43 18410857620692033454
15537594 2 18271257113681197431
16752209 62 17774429513564597573
17349148 13 18260264132049565776
18915474 69 18343019978003853935
20291156 8 18341889637153457783
20645477 70 18040726848064413057
21634736 98 18341610442841291467
221490 88 18337677524097938707
23379529 103 18131361829204639279
23402539 116 17898857838328524202
235170 7 17240480338539825407
23598288 3 18055092985858469929
23598291 2 18270973353370545529
238 59 18262523722295687152
2748010 2 17685800285824975584
339767 52 18199454498539664655
463206 1 18337398153491926114
59444896 2 11363308706647447666
602551 16 17060054787767618070
633830 44 17676777495764934369
7471813 234 18263928731237900580

> <PUBCHEM_SHAPE_MULTIPOLES>
438.11
8.05
3.64
1.54
6.41
0.55
-0.05
-2.59
2.92
-2.78
-0.26
0.71
-0.27
-1.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
929.782

> <PUBCHEM_SHAPE_VOLUME>
247.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$