7274513
  -OEChem-04182408213D

 46 49  0     0  0  0  0  0  0999 V2000
    0.8013   -0.0305   -0.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538   -0.0661    2.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -1.9566    1.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    2.3131   -0.7530 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4439    2.4293   -1.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246    2.1744    0.2462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   -3.3402   -1.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346    1.4788    1.4052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -3.4996   -0.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    0.2323   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    0.9277   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -1.2570   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.5568    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989    1.8191   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -2.0128   -1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    0.6899    1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951   -2.2439    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    1.3206    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710    0.3846    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439    1.2173    1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155    2.3914   -1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -1.5810   -2.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -0.1174    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758    0.5684   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935   -1.3212    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    0.0572   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -1.8324    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6461   -1.1433    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907    1.8409   -0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    0.6061   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    1.9022    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818    2.6061   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298   -4.0909   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115    1.5971    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -4.4141    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    1.6945    2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011    2.1155   -2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    2.0440   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635    3.4841   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -2.0582   -3.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907   -0.4987   -3.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162   -1.8614   -3.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -1.8736    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.5671   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761   -2.7672    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381   -1.5417   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 29  1  0  0  0  0
  5 29  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
7274513

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.28
10 0.46
11 -0.12
12 -0.12
13 -0.04
14 -0.04
15 -0.04
16 0.62
17 0.62
18 -0.15
19 0.09
2 -0.57
20 -0.15
21 0.14
22 0.14
23 0.05
24 -0.18
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.98
3 -0.57
31 0.15
32 0.4
33 0.4
34 0.37
35 0.37
36 0.15
4 -0.9
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.9
6 -0.52
7 -0.52
8 -0.41
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
1 9 donor
3 4 5 29 anion
5 1 13 18 19 20 rings
5 6 8 11 14 16 rings
5 7 9 12 15 17 rings
6 23 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
15

> <PUBCHEM_CONFORMER_ID>
006F001100000001

> <PUBCHEM_MMFF94_ENERGY>
86.8729

> <PUBCHEM_FEATURE_SELFOVERLAP>
74.351

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 15357995425653346834
11135926 11 17968370175124027426
11578080 2 18058721550260493176
12173636 292 17748830747411194881
12553582 1 18041550340083664562
12616971 3 18186237325819151402
12714826 92 17701828892966464687
12788726 201 18128536149204582727
13583140 156 17895202068896474465
13726171 33 17557731297615256408
14115302 16 18343581815951148840
14142880 1 11097843074108637143
14279260 333 17097488692881880666
15484559 13 15802947749460181364
16752209 62 18059565953531022414
17349148 13 17560797702031417312
17809404 112 16487253275134445758
18603816 31 17273964750041635286
20600515 1 17275385400305064264
20775438 99 17405097136497032765
21033648 29 18268691840841887984
21033650 10 16700918002384905448
21133410 221 14804538324598223114
22393880 68 18340217400960360004
22907989 373 18195802084321014429
23559900 14 18059848464274846448
23569914 2 16518461877396840556
249057 3 18336266748170005724
3027735 51 17774998029274097391
340366 18 18335704910333559076
3411729 13 17909839734860406225
350125 39 18412824694766383219
376196 1 11667625427192784155
44062 13 18202563999122391662
460360 51 18263063552735579648
5081480 168 17095533868413351822
59755656 520 17917424286338295701
633830 44 17313104176829274944
70251023 43 17627777936219828591
7226269 152 17846213294246240696
81228 2 18052515954172695105

> <PUBCHEM_SHAPE_MULTIPOLES>
547.54
10.58
3.26
2
9.57
1.77
0.52
-2.45
1.46
-2.1
1.16
-1.56
-0.05
-1.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1224.084

> <PUBCHEM_SHAPE_VOLUME>
292.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$