21334842
  -OEChem-04262408593D

 38 38  0     1  0  0  0  0  0999 V2000
   -4.0801    0.6633   -0.4237 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281    1.0211    1.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6561    0.6647   -0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    1.7933    0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020    0.7596   -1.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -0.6828   -0.4089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    1.8582   -0.4544 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -1.5869    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567   -0.4309   -0.4124 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7235   -1.3994    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442   -1.0527    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570   -1.8915   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -0.7338    1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238   -0.8667    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    0.8784    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -1.7183   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -0.5605    1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    0.1153   -1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    3.1697    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -2.5362   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786   -1.7096    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804   -0.3615   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021   -2.4091   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -0.3530    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154   -1.7107   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873   -0.8794    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723   -1.6677   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -2.1036   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219   -0.0412    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -0.1092   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871   -0.1122   -2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    1.1889   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131    1.6511   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    3.1181    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    3.8673   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    3.4957    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    1.3928   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    2.7388    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21334842

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.24
10 -0.14
11 -0.14
12 -0.15
13 -0.15
14 0.14
15 0.57
16 -0.15
17 -0.15
18 0.27
19 0.3
2 -0.57
23 0.15
24 0.15
27 0.36
28 0.15
29 0.15
3 -0.77
33 0.37
37 0.5
38 0.5
4 -0.77
5 -0.7
6 -0.9
7 -0.73
8 0.14
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
4 1 3 4 5 anion
6 10 11 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
01458B3A00000001

> <PUBCHEM_MMFF94_ENERGY>
1.8308

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.706

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17603586369736995651
106641 1 14562828680532090831
11552529 35 14562827585294819369
11595378 159 15502367903343539397
12596602 18 14057011524469813813
12670546 177 17275096250152957039
12892183 10 14201398248925644711
13583140 156 18186528704595295499
14115302 16 17418094351299748062
14251752 14 18335145267948249086
15210252 30 17895205406703801060
15238133 3 17894904118979175704
15295992 7 17968379047412689456
15422964 175 8574719008992682330
1601671 61 18334296444491376100
17834072 8 18201443571124936830
1813 80 12967131644354668523
18186145 218 18272936058824929786
192875 21 17203336615039039240
19862831 5 17418372493450285475
200 152 15770062713587244122
20233049 118 18186243939831430036
20645476 183 18272650168680296527
21069387 34 15626235602153299062
212847 35 18040714740741431442
21475661 188 17895462683607671973
221357 26 18411418380365342213
22289505 5 18336546015053536966
231179 274 18259981552665080811
23227448 37 18339077228407499095
23402539 116 15267071302545293506
23557571 272 17915161636588070283
23559900 14 16988564650074502546
25 1 18260267430125883218
3060560 45 18131072610876432910
3524813 1 18114455695692804301
474 4 18259424130666638539
57100710 210 14692301569281806884
7164475 11 17840861103380771302
76465 3 13614248031803143470
7832392 63 18340481257284655910

> <PUBCHEM_SHAPE_MULTIPOLES>
361.42
9.52
2.41
1.3
3.15
1.56
0.03
3.2
2.94
-0.71
0.05
-0.07
0.02
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.257

> <PUBCHEM_SHAPE_VOLUME>
215.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$