60414695
  -OEChem-04242423393D

 50 50  0     0  0  0  0  0  0999 V2000
    0.7093   -0.6614   -0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -1.4363   -0.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700    2.2513    0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543   -0.0006    0.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.2463   -1.9462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484    0.5203   -1.4379 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320    0.6023   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356    1.0222    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -1.0165    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740   -0.3212   -1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835    1.7135    1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058   -1.7004    1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    0.0264   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897    0.7913   -2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539    0.8570    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    1.2839   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388   -0.4834    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018    1.8175    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717   -0.8635    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3349    1.4375    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198    0.0969    1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154   -2.7488    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728   -3.4344    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531    1.5458   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    0.8455    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1134    0.6154    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637    1.7703   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488   -0.6449    1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -1.8082    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -1.3016   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311   -0.4778   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    2.1860    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    1.0593    2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    2.5233    2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489   -2.0168    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873   -1.0690    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366   -2.6009    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    0.8472   -2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516    0.4616   -3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    1.8633   -2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -0.2615   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    2.8678    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264   -1.8895    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9965    2.1856    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6831   -0.1973    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -3.3165   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -2.7301    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -4.4586    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -2.8861    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -3.4595   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 38  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 41  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60414695

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
93
119
138
91
61
68
29
87
38
137
89
46
56
132
69
28
113
142
99
8
34
100
123
73
141
75
50
97
115
19
53
16
118
54
47
79
71
130
30
125
13
80
78
42
70
22
82
111
57
43
86
65
112
60
51
12
18
134
109
41
81
116
105
35
88
55
84
102
135
131
37
49
25
122
64
44
133
117
23
66
31
77
40
76
140
120
121
106
74
72
5
95
124
36
26
110
85
90
48
21
98
45
114
7
27
63
33
126
59
17
67
11
128
101
62
83
94
139
108
24
136
20
96
92
10
14
4
127
107
104
103
1
15
52
129
58
2
6
39
9
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.3
13 0.57
14 0.36
15 0.09
16 0.54
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.28
3 -0.57
38 0.37
4 -0.81
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.73
6 -0.73
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 donor
6 15 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0399DAE700000003

> <PUBCHEM_MMFF94_ENERGY>
51.4049

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18060421330448196552
10319926 262 18271250409136969998
11045977 3 18131075939259510300
12422481 6 18040714719203661626
12523318 42 18411983606619554371
12596602 18 18335136480160474448
12616971 3 17458631150276602662
12633257 1 18412831304008771696
13551218 46 17748829583417438155
13668630 136 15285363907576990472
13994607 96 13038909962613045791
1420 369 16660364766556737044
14251764 75 17129849776777889336
14341114 176 18410573977284462880
14840074 17 17676204667265465186
14844126 61 18266743670000048891
14950920 106 18338784634087591400
14951699 99 18199470038332806264
15003188 33 9295017894712806808
15348495 7 18201999949989333370
15537594 2 17603313656709996046
16120349 306 18333447625520206507
16994733 274 16199881545050685067
17349148 13 16660650643811557460
1813 80 16805615732864230670
193927 3 15646775565860254236
20554085 129 18129376004642439785
20645477 70 14996291327404617436
21033648 29 17274816978900559822
229767 44 18261109681776650946
23198884 109 11095885968859025372
23366157 5 17755878754817586693
23559900 14 18127716892581735518
2838139 119 13542469739340599130
312425 54 18408317796546081506
3459 110 17702096074545124350
351380 3 16950283996932108712
3680242 22 18408895013937793832
3882209 13 17194585821117160831
5104073 3 18339087084908966296
5364581 5 17985261017829244928
7064713 232 18408609132171662959
960060 61 8070024480857761660

> <PUBCHEM_SHAPE_MULTIPOLES>
440.78
16.14
2.59
1.75
15.7
1.98
0.39
-1.67
-10.63
-1.7
-0.69
1.54
-0.38
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.528

> <PUBCHEM_SHAPE_VOLUME>
260

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$