3014259
  -OEChem-05042412403D

 44 44  0     0  0  0  0  0  0999 V2000
   -1.5225   -2.2856   -0.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8287   -2.8156   -0.4229 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9552   -2.7777    1.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411    3.6481    0.0515 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.1951    2.5830    0.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030   -2.2817    0.4488 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.0439    2.5841    0.3325 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5428    0.1600    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.1267   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373    0.0936   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    0.1182   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289    0.1064    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    0.0958   -1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4218    0.0011   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5531    0.0402    0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945    0.0998   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -1.0962   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240    1.3191   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9354   -0.1357    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243   -1.0727    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    1.3425    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536    0.1465    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554    1.0751    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -0.6833    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -0.7654   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    0.9959   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -0.8191   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752    0.9438   -1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220   -0.7548    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039    1.0031    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583    1.0307    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767   -0.7294    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -0.7747   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079    0.9651   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627    0.8205   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4891   -0.9331   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5203    0.9943    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3945   -0.7502    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972    2.2392   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0161   -1.0997   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028   -0.0981    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1453    0.6572   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0518    0.1420    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -3.0317   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 44  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 43  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
3014259

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
13 0.14
16 -0.14
17 0.08
18 -0.15
2 -0.52
20 0.13
21 0.13
22 -0.15
3 -0.52
39 0.15
4 -0.52
43 0.15
44 0.45
5 -0.52
6 0.91
7 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 19 hydrophobe
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
6 16 17 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
6

> <PUBCHEM_CONFORMER_ID>
002DFE7300000002

> <PUBCHEM_MMFF94_ENERGY>
44.9263

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.834

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18113336419601022934
10319926 262 18342163484790581632
10411042 1 18124031493500541159
11315181 36 18259983799339002796
11545043 162 18343580763589144368
12091667 2 18060132146553517180
12616971 3 16950575371797978788
13140716 1 18194985135056472641
14251764 18 17967533506909379174
14844126 61 18336271232100480579
14933364 13 18342736330839366712
15183329 4 16950556697934401002
15326921 28 17900523593807538876
15461852 350 17418083339330701484
15716309 27 17240482503561843508
17093844 174 18412541007596593984
17780758 139 18334011692096013220
17844677 252 18340773740695290120
21033648 29 17632281377085851008
21130935 74 18408036296390768050
21150785 3 10375861988545429484
220451 1 17894912898287772490
22288116 15 10375860901597132184
23081809 10 17821736052947205812
23466295 7 14997713098565003491
23522609 53 17677919893380049492
23559900 14 17898287457807179309
312425 54 18261393304848296130
3663271 9 18333445440251498128
4073 2 18336270068264660650
484985 159 16733280044342048371
4938544 92 18336261254379794356
5104073 3 18338240362609577058
5364581 5 18270113655859021576
58260988 114 16443644492293141467
5969126 39 18130497639694204519
9953998 17 18408041801541614232

> <PUBCHEM_SHAPE_MULTIPOLES>
413.44
22.38
2.79
1
70.38
0.52
0.03
0.02
7.18
-8.89
0.66
-0.12
-0.22
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.9

> <PUBCHEM_SHAPE_VOLUME>
244.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$