4908
  -OEChem-06282408393D

 40 41  0     1  0  0  0  0  0999 V2000
   -2.5851   -2.8603   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -0.0521    0.6669 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330    1.4442   -1.7003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    2.1552    0.5203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -1.1688    0.7589 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3965   -0.6686    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.1505   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -1.9312    2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -0.1773    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    0.6856   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    0.9423    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991   -1.4537   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    0.7633   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -1.6228   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -0.5173   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113    1.8931   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100    3.1442    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    3.2201    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646   -3.9466   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -1.8381   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -1.5244    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -0.0468    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -0.4805   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199    0.9956   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    0.8551    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -2.7785    2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395   -2.3290    2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -1.2859    2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866    1.3339    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8579   -0.1403   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -2.3059   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953   -0.6545   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508    1.8043   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665    2.2100   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917    0.8513   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350    4.0283    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    4.1715    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -4.0945    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -3.8378   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073   -4.8539   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4908

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
35
46
7
40
41
55
37
27
22
8
45
2
42
3
32
10
44
17
14
9
36
18
43
51
34
28
56
12
25
33
47
29
49
31
23
30
38
39
53
50
16
15
11
20
26
21
4
19
52
6
57
48
5
13
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 0.27
11 0.31
12 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 0.28
2 -0.87
25 0.4
3 -0.99
31 0.15
32 0.15
33 0.15
34 0.36
35 0.36
36 0.15
37 0.15
4 -0.62
5 0.37
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_CONFORMER_ID>
0000132C00000001

> <PUBCHEM_MMFF94_ENERGY>
61.8801

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17979909733275721095
10871710 139 18261120694198995748
10906281 52 18267026047420713521
11640471 11 18041569039922605396
12173636 292 18197202668571505101
12390115 104 17987247629430145161
12553582 1 18195794383482374307
12788726 201 18336537309107985363
13583140 156 16737206155272332769
14251757 5 18340488962287374911
14787075 74 17968101966551740539
14790565 3 18270404858957918881
15342168 16 17168443605252895788
15475509 35 11667779419023899949
15669948 3 18339630166433418283
15842332 3 18115290203754504874
16752209 62 18198319811319599443
16945 1 18198039453123913795
18785283 64 17475806351189886811
20510252 161 18129369428688651057
20642791 35 18267859661179352057
20645476 183 18264486200338168595
20871999 31 18343014514910942143
21421566 26 17986953144654181398
21618674 53 18335427815906992216
22620623 9 17846490465407075847
22907989 373 18339062844435242903
23419403 2 16229165069459876209
235170 7 17632031831286513140
23557571 272 18130515214209749420
23559900 14 17986106302264434638
23598288 3 18407755928423667891
23598291 2 18115857521631676058
23598294 1 18339067225407671955
238078 22 18268432510789758286
266924 1 18187915175836037098
2748010 2 17982986124186768555
2838139 119 16591379070700316317
3071541 12 17118317699018424147
352729 6 18052803759662350083
394222 165 17899695656944483617
458136 41 17768537084316315353
474 4 17748832882600985952
621550 5 17487344982393717954
633830 44 17749116561059527746
7615 1 18042102316100089610
81228 2 18056447713138091779

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
7.94
4.09
1.17
12.78
1.36
-0.21
-4.31
3.12
-4.29
0.46
1.22
0.34
-2.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.818

> <PUBCHEM_SHAPE_VOLUME>
210.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
