5462328
  -OEChem-03232311573D

 50 54  0     1  0  0  0  0  0999 V2000
   -0.9199    0.1999    1.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -1.8086    0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    2.6925    0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647   -3.8122   -0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    1.4418   -1.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477   -0.4500    0.2841 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.2935   -0.5616    0.8011 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9796   -1.4478   -0.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1773   -0.6232   -0.8238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0929   -1.0065    1.3227 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2883   -0.2533    1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    0.7046    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    0.7076   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.3112    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    1.3590   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -2.0598    0.4343 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0010   -1.9396   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    1.1073    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -2.1987   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405    0.0675   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    2.5412   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502    2.2748    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    3.0046   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -2.7734   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4170   -2.3768   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572    2.1910   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335    2.7086    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.3506    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -1.2384   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -1.4294    2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -1.1812    2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.4533    2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    0.4609   -2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394    1.4309   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    1.3708    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.2769    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486   -3.0353    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   -2.1087   -2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089   -2.5536   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983    1.1168   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8373   -0.5235   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721   -0.0121    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    3.0983   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043    3.9254   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618   -1.4364   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378   -2.2788    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230   -3.1500   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122    2.3870    1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3833    2.3027   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573    3.7988    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  2  0  0  0  0
  5 26  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5462328

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
6
9
13
10
8
7
12
11
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.28
12 -0.14
13 0.14
14 0.27
15 -0.14
16 0.42
17 -0.29
18 0.08
19 -0.29
2 -0.43
20 0.27
21 -0.15
22 0.08
23 -0.15
24 0.66
25 0.06
26 0.66
27 0.06
3 -0.23
38 0.15
39 0.15
4 -0.57
43 0.15
44 0.15
5 -0.57
6 -0.81
7 0.14
8 0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
5 1 7 10 12 18 rings
6 12 15 18 21 22 23 rings
6 6 7 8 9 11 14 rings
6 7 8 10 16 17 19 rings
6 7 8 9 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0053593800000001

> <PUBCHEM_MMFF94_ENERGY>
94.529

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.789

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17770241374088194841
104564 63 18411699928293024327
10863032 1 18341611452427845790
10948715 1 18197496221433919972
1100329 8 18408326583427189605
11578080 2 17988643055471750432
116883 192 18340209703772121759
12293681 4 18116721909395954259
12422481 6 18196965273398028923
12788726 201 18264499557554512443
13004483 165 18337939212656572106
13140716 1 18261402160469934976
14790565 3 18122632651852328833
16752209 62 18408885169714625530
16945 1 18268730328496773464
17093844 170 18196655094880253509
17357779 13 18129084770904121927
17492 54 18187915132838690173
17980427 23 17895483613347179140
20691752 17 18121772825521998861
20905425 154 18050292762519243421
21041028 32 18193553604237785503
22182313 1 18124623927396705366
23419403 2 17274248578005886624
23557571 272 18343584061802352098
23559900 14 18272089336920458278
25147074 1 18040721394310547844
2748010 2 17904514833573089450
3052486 1 18335417959020474327
3060560 45 17973733476046232085
3380486 145 18267324078746920240
34934 24 17968387766782252084
4340502 62 17986951856000598313
5895379 119 18411705395659843573
6287921 2 17691982457635108025
7164475 11 18337957895289322254
7471813 234 18191861447489918038
81228 2 18408892849195116546

> <PUBCHEM_SHAPE_MULTIPOLES>
521.32
7.29
4.01
1.43
0.36
0.38
-0.19
0.06
-0.25
-5.6
1.04
0.82
-0.07
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1159.628

> <PUBCHEM_SHAPE_VOLUME>
273.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$