132306357
  -OEChem-06192423283D

 30 30  0     0  0  0  0  0  0999 V2000
    0.7220   -1.1727   -1.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006   -0.6493    1.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    0.8796    0.2702 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -2.2153    0.2664 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972    0.0661    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    1.1557   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -0.2896    1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704    0.9361   -0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    0.5894    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    0.5416    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -1.1549   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367    0.2479    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3336    0.7791   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755    0.2864   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979    2.1535   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    1.1467   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -1.3394    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -0.1087    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    1.8220   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    0.0993   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396    0.0849    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    1.5028    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953    1.4526    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678   -0.1962    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926    1.6427   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568   -2.1902    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850   -3.0869   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408    1.5709   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969    0.6790   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070   -0.5050    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132306357

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.3
11 0.57
12 0.62
13 -0.14
14 -0.3
2 -0.57
25 0.37
26 0.37
27 0.37
28 0.15
29 0.15
3 -0.73
30 0.15
4 -0.8
5 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
5 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
07E2D5B500000001

> <PUBCHEM_MMFF94_ENERGY>
30.1617

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408321068910208008
11086676 242 11314302854188983726
12119455 92 17968085439311616324
12138202 97 18269006434521894622
13538477 17 18263077885294569106
13705890 14 14477247058981021324
13922767 16 12468356856109959063
14252887 29 15554446336118047813
14993402 34 18409454700064229564
15048467 5 15140967257799605468
15757776 16 18059846251786361853
15775835 57 18131340925714080519
16945 1 17846787316456285640
18175812 5 17530964704453051404
18186145 218 17561091327602522712
19422 9 14476973276000659017
20201158 50 18335419041573610233
20231682 184 17894353293122286549
20388701 513 13046206282582275830
21501502 16 18055637209448161569
22892500 29 17167856487144161188
23402539 116 17822558465790150421
23402655 69 18340759348397044581
23419403 2 14689734453912089514
23557571 272 17531541948674786417
3060560 45 18342174479289843220
3248919 1 18410582751601949113
3286 77 15554449574586725120
4047638 21 17676488320033044833
449060 23 15482664697944922285
57812782 119 17603302656786859521
8030462 33 17917717851152033465
81539 233 18334294253857822270

> <PUBCHEM_SHAPE_MULTIPOLES>
266.41
6.56
1.41
1.24
5.6
0.58
-0.19
-2.09
-0.32
-0.38
-0.24
-0.28
0.17
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.901

> <PUBCHEM_SHAPE_VOLUME>
155.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
