146149780
  -OEChem-06142410133D

 51 53  0     1  0  0  0  0  0999 V2000
    4.0909   -1.3879   -0.6598 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -1.8632   -1.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -1.6473   -0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -0.5762    1.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685    0.2830   -0.5194 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    1.5138    0.4871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487    0.1074    2.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817    1.2659    1.8296 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -2.2092    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -3.5752    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   -2.4158    1.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673    0.7386   -0.7491 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8348    1.3902    0.5372 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3431    1.6873   -1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.7588    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878    3.0404   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    3.6890   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    0.5078    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359    0.2287    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067   -0.1773    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191    0.8966    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9011    0.0943   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145   -1.3451   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9030   -1.4553   -2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3840   -1.5495   -3.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -2.0199    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671   -3.9927    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -4.3140    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9692   -2.0625    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289   -2.3815    2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -0.1279   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    0.7407    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    1.8544   -2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    1.2270   -2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217    0.8306    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275    2.6285    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    3.2423    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    3.7074   -2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691    2.9127   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    4.6169   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559    3.9733   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    2.3474    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   -1.1127    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -0.4008    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    1.1228   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    1.8244    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1730    0.4414   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7735    0.7526   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0394   -1.6953    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4478   -2.0120   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8108   -1.6328   -4.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  4 18  2  0  0  0  0
  5 12  1  0  0  0  0
  5 35  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  3  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149780

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
74
111
34
100
109
71
65
101
108
12
28
62
64
41
77
46
40
25
114
83
29
115
93
50
70
37
42
15
17
56
119
89
95
31
117
92
103
3
76
27
87
24
32
38
122
8
30
84
78
79
97
110
43
21
121
5
106
107
98
20
85
58
90
96
11
49
102
18
118
81
91
63
60
112
75
67
80
36
19
69
4
22
82
54
55
14
23
39
35
47
33
13
66
120
9
116
94
86
16
52
105
72
88
1
61
104
53
10
57
73
26
59
7
44
113
68
99
45
48
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.41
10 -0.2
11 -0.2
12 0.36
13 0.3
18 0.57
19 0.23
2 -0.65
20 0.09
21 0.06
22 0.09
23 0.2
24 -0.2
25 -0.18
26 0.1
27 0.1
28 0.1
29 0.1
3 -0.65
30 0.1
35 0.42
4 -0.57
42 0.37
5 -0.91
51 0.18
6 -0.73
7 -0.21
8 -0.21
9 -0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
08B6119400000002

> <PUBCHEM_MMFF94_ENERGY>
31.3809

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.538

> <PUBCHEM_SHAPE_FINGERPRINT>
11069576 57 17969510295166719266
11135609 149 18189594091172668630
11796584 16 16630261233473631153
11973864 118 17054103324595702454
12616971 3 18201452367534463849
13422730 153 18339070579539584255
14347332 77 17775282799117600479
15250474 111 17775289382986162383
17349148 13 18130794421264522731
17818456 19 17771362888949914913
17857418 61 18060137648359182799
18681886 176 16558200422489926572
19377110 9 8718535130749574585
20369508 70 18261122850546443176
20626108 58 17703789223657128185
20645477 70 18265353822397209648
20775530 9 17971477286876418290
21304303 282 17044279334905052812
21585481 104 18263060220859018357
21968339 14 18265044911080631412
23559900 14 18041575735887753576
23569914 152 17321226084782883887
3004659 81 18272931622492711783
314194 84 18335987454351438370
3882209 13 16521281866944952634
4015057 19 18260834808485642043
46194498 28 16588893259112855558
633830 44 18187939395335941489
7471813 234 18341341002548125984

> <PUBCHEM_SHAPE_MULTIPOLES>
480.81
14.86
3.88
2.42
23.65
0.51
1.06
-8.7
5.69
-7.6
0.16
3.46
-0.56
-3.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
951.792

> <PUBCHEM_SHAPE_VOLUME>
286.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
