57315376
  -OEChem-12232223283D

 39 38  0     1  0  0  0  0  0999 V2000
   -2.0886   -2.2491   -1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    0.4733    1.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -2.6579    0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    0.6088    0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -0.1933   -0.4309 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    2.2601   -1.2834 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974   -1.6639    0.5631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686    0.3171    0.7783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9008   -0.7370    0.3954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4395    1.0766   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    1.2768    1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.8997   -0.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3077    0.3718    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    0.9428   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -1.9671   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    2.0877   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616   -0.4349   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -0.4114    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363   -0.2117    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268   -1.1143    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    0.3588   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    1.6148   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342    1.9789    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    1.8611    2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379    0.7232    2.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758   -0.2136   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    0.2813   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    1.6103    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    1.3752   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3884    1.6177    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849    2.9227    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9134    2.5044   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979   -0.8709    0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617   -1.1113   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617    2.2274   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    2.6764   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -3.0491   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147   -2.4938    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581   -1.7970    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 37  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57315376

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
48
73
33
19
3
84
44
60
78
34
47
40
11
30
4
57
66
28
45
74
72
70
20
83
42
85
53
52
29
50
38
81
26
43
82
59
71
54
25
79
80
75
14
39
77
2
35
65
7
23
64
49
56
67
62
41
61
16
24
31
18
58
22
9
68
69
76
17
55
46
6
36
8
27
21
51
12
13
32
15
37
5
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
12 0.33
13 0.57
15 0.66
17 0.06
18 0.57
2 -0.57
26 0.37
3 -0.57
35 0.36
36 0.36
37 0.5
38 0.37
39 0.37
4 -0.57
5 -0.73
6 -0.99
7 -0.8
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 11 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 donor
3 1 3 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
036A903000000001

> <PUBCHEM_MMFF94_ENERGY>
24.0369

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.883

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18410011039535513528
10062212 137 18410008857840002082
10366900 7 16702017557040884210
12346177 29 18342737433559181191
124424 183 17560798822949231944
12500047 106 18272083885741711927
13167823 11 18410575123924692874
13583140 156 17632005442595885424
13675066 3 17894920619964120752
13931106 250 17418087771757939551
14251751 93 18333734615471879379
15099037 8 18264210398950017471
15375358 24 17489591125851154806
19141452 34 18335701611466294542
19489759 90 17274819104339776328
20281475 54 18334015008443606204
20645476 183 18334292046708680635
22485316 2 18408602561456924586
23402539 116 18335978701239425428
23559900 14 17703244944543740868
23598288 3 18270406125909298687
23598291 2 18114187491969463124
312423 11 17823429364471342533
34934 24 18260545572133703306
5104073 3 18411978079386924858
53777708 50 18189909796959905869
5486654 2 10303513018803284541
559249 180 18337667529519604467
573450 72 18412260644916205866
58051976 100 18409169934699315751
633830 44 16805327712388924032
6992083 37 18336278876619969213
7615 1 18264500661414206164

> <PUBCHEM_SHAPE_MULTIPOLES>
332.01
10.08
2.37
1.23
11.52
1.08
-0.19
0.36
-1.41
-2.53
0.56
-0.58
-0.26
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.316

> <PUBCHEM_SHAPE_VOLUME>
200.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$