59265002
  -OEChem-04252423333D

 29 30  0     0  0  0  0  0  0999 V2000
   -5.2545   -1.2679   -0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476   -0.7918   -0.7681 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4251   -2.2367   -0.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    2.3174    0.4932 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6755    1.5004   -1.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320    0.5063    0.7938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -0.7596    0.8198 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -1.0586   -0.4775 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7693    0.7792    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783   -0.8572    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405   -0.2664    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    0.0055   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    2.0968    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    0.3206    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    0.1891   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396   -2.1825    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    1.3231   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553    2.3687    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672   -1.1361   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330   -2.3096    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657    1.4594   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -1.2933    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    2.9207    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    1.3147    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    1.2568    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383   -3.0524    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547    1.5728   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111    3.3948    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087   -3.2839    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 20 29  1  0  0  0  0
M  CHG  3   2  -1   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
59265002

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
51
50
6
36
46
41
49
14
52
32
35
23
44
24
16
45
42
18
17
13
53
43
47
19
38
20
48
15
54
37
2
1
55
7
22
34
21
10
8
56
9
33
30
29
26
39
11
12
40
28
31
25
27
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.42
11 -0.15
12 0.13
13 -0.15
14 -0.14
15 -0.24
16 -0.14
17 -0.15
18 -0.15
19 0.54
2 -0.52
20 -0.14
21 1.05
22 0.15
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
4 -0.9
5 -0.9
6 -0.46
7 -0.49
8 0.91
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
3 4 5 21 anion
6 10 14 15 16 19 20 rings
6 9 11 12 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
03884FEA00000005

> <PUBCHEM_MMFF94_ENERGY>
70.6588

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.96

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18040981943805997069
10835480 77 18342451565380098560
11405975 8 18409730664296998488
12616971 3 14692574355149456963
12916748 109 18114462370108470139
13167823 11 18341048605173961374
13583140 156 17702657916476202128
13668630 136 17060068085234228518
14347332 77 18342451578201488927
14573314 32 18408040740621024876
15042514 8 18118128206912804483
15183329 4 18410575041971888320
15196674 1 18411138051907457592
17349148 13 15769780173342229422
17834072 8 18410572851417391132
17844677 252 18410864290628596576
18186145 218 18187076269564035072
200 152 17489872643524311314
20645477 70 18059864986692364902
21065198 57 18411420656560533960
21065201 7 18261385706354648650
21279426 13 18338517426496125414
21637258 2 15697425772233633727
21709351 56 18413106169331494606
221357 26 18340766030970277681
221490 88 18338806744346979594
22393880 68 18335416885263086098
23559900 14 18342453747196624096
3004659 81 18335140886991773634
32948 21 18333733503148962244
3545911 37 18339080513804324912
4214541 1 18410575097706385841
5104073 3 18410574011132460376
5207 123 18128543674234783158
5281201 14 18409732901906660460
5283173 99 18411135814356252920
543358 83 18335421227822961298
559249 180 18410571743506129098
59755656 520 18342178813871894913
633830 44 17385444358055476216
7399639 24 17550381182225329224
77779 3 18338517542265076360
90127 26 18041002868395832000
9709674 26 18192434284352800146

> <PUBCHEM_SHAPE_MULTIPOLES>
387.88
13.06
2.63
0.85
4.36
0.15
-0.1
-0.47
-3.78
-0.52
-0.01
-0.3
0.12
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.522

> <PUBCHEM_SHAPE_VOLUME>
211.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$