76204
  -OEChem-04192407223D

 51 51  0     0  0  0  0  0  0999 V2000
    3.4130    1.1836    0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4006    1.7633   -0.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    1.0869    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415    0.1662   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073    0.9533   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7850    0.3144    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    1.8650    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7563   -0.6718   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    1.7148   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1803   -0.5819    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    2.6265    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1476   -1.5840   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    2.5151    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5605   -1.4015    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653    0.9430   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.4793   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900   -0.9361   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483   -1.3588    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6442   -2.2722   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027   -2.6949    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -3.1515    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    0.8674    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    2.1268    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -0.8737   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278    0.3416   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -0.0891   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    1.1828   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8019    0.1687    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1268    1.3395    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447    1.6434    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    2.9083    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3827   -1.6932   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7787   -0.4926   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162    1.9605   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    0.6687   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1526   -0.7434    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5580    0.4361   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    3.6684    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581    2.3488    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1557   -1.4562   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8093   -2.6060   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    2.7981   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    3.1956    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9379   -0.3983   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2363   -2.1284   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5919   -1.5487    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005   -0.2671   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -1.0462    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6158   -2.6280   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -3.3802    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264   -4.1918    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  2  0  0  0  0
 18 48  1  0  0  0  0
 19 21  2  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76204

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
87
88
74
4
2
7
35
58
56
62
29
101
19
71
15
59
72
44
14
57
36
89
114
78
118
50
81
67
109
77
117
49
99
80
18
20
75
94
69
91
97
85
25
73
10
54
61
24
27
108
51
90
93
22
107
38
112
48
9
40
104
100
28
63
39
3
12
83
116
34
55
43
105
5
76
6
45
42
102
86
70
84
16
82
119
8
41
64
120
13
37
46
106
47
98
23
110
65
53
111
115
52
96
79
30
21
103
60
66
68
11
33
17
31
113
92
95
26
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
13 0.28
15 0.63
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
47 0.15
48 0.15
49 0.15
50 0.15
51 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 2 acceptor
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000129AC00000001

> <PUBCHEM_MMFF94_ENERGY>
23.9014

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 168 17417820482663238423
10066227 49 18410009949584446119
11386260 185 17022905705018410741
12592606 108 18413389813678081057
12838863 1 18042115467849717370
13533116 47 18413387661335619680
14216079 64 18410573994421893757
14565420 104 11095888159335064685
14598715 104 13470138346244941691
14617042 71 8862948295235680599
14919807 6 17822839881212560021
15152005 1 18050849923322149174
15475509 35 18130780153678545216
17134984 74 18040712550645902954
1754908 1 13901910047022999927
1768 124 18131633357200304158
20165401 70 18342452669081088239
20621476 38 18412825794272664633
20721686 146 12469226613781200614
20771845 140 16630529531421898927
22224240 67 11959739274751355565
23522609 53 18125755389450636457
2835820 83 18340488850961766126
28498 318 18409727383807355261
312425 54 14045733820550100476
33532 11 18412261757824217383
3472631 163 10881695589420610728
397830 11 11239706531275037853
406291 66 18341892952879214451
437795 160 14045736068157393517
439807 62 18410013243354629959
46194498 28 17386009494501225508
465052 167 18272933800157377028
57676310 108 17273433690706235958
57676310 82 17915443099988271968
57828716 16 17418383467666422393
6438161 24 18411132545964917705

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
30.81
3.37
0.76
77.67
0.51
0.01
27.11
-3.15
-6.25
0.4
-0.26
0.02
-1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.651

> <PUBCHEM_SHAPE_VOLUME>
254

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$