63257883
  -OEChem-04252400143D

 36 37  0     0  0  0  0  0  0999 V2000
    4.3328   -1.6995   -0.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    1.5039   -0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -2.0580   -0.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377    0.2218    0.1769 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    2.7361    0.7490 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    0.3693    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -0.7811    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652    1.5998    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -0.7396   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -0.9365   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -0.6180   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    0.4321   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.7215    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502    0.6126    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -1.8655    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346    0.5610   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955   -1.7366    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0078   -0.5233    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    2.7031   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -1.5031   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    1.0648    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -1.7223   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301    2.6750    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    0.7776    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -2.8186    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801    1.4705   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975   -2.5803    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0865   -0.4242    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    3.6167    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710    2.7008    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    3.4482   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    3.1047   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024    2.5687   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581   -0.7932   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076   -1.2195    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073   -2.4655   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63257883

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
24
20
9
23
3
22
18
1
13
25
7
16
12
4
10
8
2
15
14
17
5
11
19
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.54
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.28
2 -0.36
20 0.28
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.57
30 0.4
4 -0.55
5 -0.9
6 0.12
7 0.09
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
6 6 8 9 11 13 14 rings
6 7 12 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03C53D1B00000006

> <PUBCHEM_MMFF94_ENERGY>
94.2227

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17894631469838596187
10608611 8 18410568522037739017
11552529 35 17700418267373417155
12107183 9 17393310019300921266
12403259 226 18411415154776168481
12403259 415 18411132528505726844
12507560 40 18411979182782133916
12916754 54 18411984697641312043
13081056 2 18410292518780505863
13134695 92 17418365905255472352
13402501 40 18411700980285516775
13675066 3 18272644667032171458
14251751 93 18334569105883906881
14341114 176 18409736183340588057
14866123 147 17479184067974395258
15196674 1 18411419535363021161
15961568 22 17750234880101791068
17802600 8 18410570704086645801
17804303 29 18408608062882892863
1813 80 17095798922922896404
18186145 218 18113609105914252498
200 152 17775565355819531491
20645477 70 18202568371757729998
21033648 29 17560218250908441634
21065198 57 18339643442314408811
21065201 7 18114174241910939320
21267235 1 18340776974663161250
21279426 13 18122344575884839854
21682296 61 18130233648780918918
221357 26 18411416211153377149
221490 88 18410295839233428384
22182937 141 18268994189944998377
2297311 6 18260839193557709839
23175994 123 17846781788712180008
23402539 116 17846493712607891229
23559900 14 18408599283769351144
2838139 119 16414921825924768345
3004659 81 18260554386367203798
335352 9 18411138000947975621
350125 39 18410297995085653125
351380 180 18412260662117160823
4214541 1 18409730629731589829
5104073 3 18411699897996022096
5281201 14 18410013256023390548
59755656 215 18262516988240875167
77779 3 18410294752295440107
9709674 26 18265053715710359738

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
11.07
2.61
0.77
3.64
1.13
-0.01
-3.88
-0.32
-0.2
-0.09
-0.1
0.18
1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.742

> <PUBCHEM_SHAPE_VOLUME>
212.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$