47979
  -OEChem-06181323143D

 51 52  0     1  0  0  0  0  0999 V2000
    3.4902   -2.7278    0.2783 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326    1.6569    1.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401    2.9333    0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216    2.2647    0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443   -2.7906    0.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283   -3.4984    0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6350   -0.2298   -0.3888 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9649    0.4283   -0.8146 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328   -3.1132   -1.3856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -0.3818   -0.2089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9209   -1.7833   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -2.5251   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007   -1.5244   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    0.6781   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034    0.8582    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6880    0.9495    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    0.9458    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    0.6162    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5694    0.8113    1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    1.6228    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -0.7218    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994   -1.0528    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    1.2916    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -0.0462    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    3.4984   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    1.8401    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -0.3812    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208   -1.7655   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -2.2894   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475   -3.4279   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014   -2.8282   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -1.6587    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2175   -1.6772   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    1.6775   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    0.6871   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    1.8152    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464    0.7529    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171   -0.1439   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0638    1.1488   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6336    0.8925    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2496    0.6148    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -1.5012    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -0.3542    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535   -3.2549   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018   -3.7365   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    3.4798   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    2.9629   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    4.5390   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597    1.3232    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    1.2485   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5002    2.7430   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 38  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 24 43  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47979

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
99
89
35
97
96
62
83
28
92
125
69
102
8
75
9
120
44
74
80
42
12
38
36
103
31
51
16
18
32
93
119
65
100
77
34
84
76
37
70
55
105
64
95
121
81
19
25
118
106
101
123
112
40
53
15
71
21
72
39
114
43
73
124
94
117
24
59
58
5
33
14
61
98
88
60
56
26
30
17
3
104
108
41
116
109
115
122
79
49
6
46
7
126
113
63
111
82
1
107
10
29
4
87
13
20
57
86
67
78
11
23
66
110
45
127
90
54
47
27
68
85
50
91
52
48
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.45
10 0.27
13 0.27
14 0.3
15 0.41
16 -0.29
17 0.54
18 0.09
19 -0.3
2 -0.57
20 0.08
21 -0.15
22 -0.01
23 0.08
24 -0.15
25 0.28
26 0.28
3 -0.36
38 0.37
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
44 0.42
45 0.42
5 -0.65
6 -0.65
7 -0.81
8 -0.73
9 -0.98

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 donor
1 9 donor
5 7 10 11 12 13 rings
6 18 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000BB6B00000002

> <PUBCHEM_MMFF94_ENERGY>
59.0303

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18042133209794724000
11135609 187 18266464398573656276
11135926 11 18338505426652925652
11370993 144 18408040715473648255
11405975 8 18412261762045357729
11796584 16 17846223292797879431
12107183 9 18269276751695374665
12236239 1 18202003286614984972
12293681 25 17822023024960017738
12633257 1 18343017749390983895
12788726 201 17489315157154523433
13073987 5 18412826924023149939
13533116 47 18343582915346647745
13785724 45 17983866574902471591
14251764 18 18201438104253931109
14341114 176 18410858742053297469
14347424 109 18341894039785119305
14790565 3 17905609152976288388
14863182 85 18334857251672737828
15064986 96 17988657289294328879
15183329 4 18202282494697763105
15196674 1 18411415129207104151
15250474 111 18199454631989976639
1577012 14 18060138731197525409
17818456 19 18059581239688595233
20511986 3 18059283349056546865
21065198 48 18342734152737144287
21315759 148 17895206532174454555
21315763 178 18272646895851153261
21421861 104 18334565820424115722
23559900 14 18339917212146294153
239999 70 18341896269063608550
3004659 81 18411983529152173294
314173 41 18338234864750751166
3421961 26 18410286982963449698
3633792 109 18189035639063096903
4073 2 18261396714730582491
4214541 1 18341048623018377901
46194498 28 17458067062231019612
5104073 3 18342174497123885755
70251023 43 18119534237244188650
8272917 22 18411139155908991244
9709674 26 18261392295045931675

> <PUBCHEM_SHAPE_MULTIPOLES>
494.63
15.63
3.92
0.98
21.61
1.49
-0.08
-0.46
3.01
-5.41
-0.43
0.3
0.07
-1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1011.015

> <PUBCHEM_SHAPE_VOLUME>
288.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$