155930195
  -OEChem-06202408573D

 50 54  0     1  0  0  0  0  0999 V2000
   -3.0130   -2.9202    1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   -2.9127   -0.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -3.8488    0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477    0.9820    2.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697    2.2993    0.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -1.6774   -0.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282    1.5226   -1.3924 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -0.3885   -0.8697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9277   -1.8596    0.9188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9021    0.5022   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    0.4520    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -0.5855    1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    1.4928    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    0.3530   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104    2.1505   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -2.6207    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916   -2.7884   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    1.9430    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    0.2631    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    1.1215   -1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    3.2400   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    0.9516    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190    3.0312    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258    3.6686   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.8090   -1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9172    1.7038   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269   -2.6920   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463    1.8375    1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   -3.6480    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.3817   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -0.6766   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -2.5148    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -0.1926    2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -0.7817    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087    1.7876   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976    1.4564    2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -0.3104    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006    1.1872   -2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390    3.7364   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496    3.3822    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    2.4024   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313    4.5122   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -2.0870   -2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830    1.2837    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564    2.7085    2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402   -3.8239    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5969   -3.0634   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   -4.6140    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -3.3287   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -4.0006   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 29  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 17 27  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  2  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 27 30  2  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155930195

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
8
15
12
16
5
14
17
9
7
4
13
6
10
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.43
10 -0.33
11 -0.18
12 0.18
14 -0.14
15 -0.15
16 0.66
17 0.62
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 0.08
27 -0.14
28 0.56
29 0.28
3 -0.57
30 -0.3
35 0.27
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
49 0.15
5 -0.36
50 0.15
6 -0.66
7 0.03
8 0.62
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 30 hydrophobe
1 4 acceptor
1 5 acceptor
1 7 cation
1 7 donor
5 4 5 22 26 28 rings
5 7 10 11 13 15 rings
6 13 15 18 21 23 24 rings
6 14 19 20 22 25 26 rings
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
094B4E5300000001

> <PUBCHEM_MMFF94_ENERGY>
80.141

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.232

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17833271200341884629
10074138 170 18188197827628330793
10165383 225 18052574085922556760
102385 1 18411699850831411639
10930396 42 17549509235440287632
1100329 8 18122631556608878830
11049842 53 18263098690469657460
11578080 2 18201173086716355387
12035758 1 18047467825474904242
12107183 9 18190162509273800416
12422481 6 18408612473788322379
12788726 201 18046636877698316796
12930653 34 18341050799907381590
13004483 165 17903351855319179345
13134695 92 17546442280513411534
13140716 1 18410572847523571274
13149001 5 18053117132939604030
13583140 156 17916574475429542768
13617811 41 17976275843166395238
13692114 37 18339071606469544511
13757389 114 17693677208632627262
13911987 19 17831583445777312135
13965767 371 18115017511964945028
14020679 6 17896600579474457826
14028597 1 17604418726136165203
140371 6 18118132595846706055
14178342 30 18408888468349397924
14955137 171 17615981340342619011
15230672 131 18335988589567807622
15324884 4 17825120203318559693
15338160 23 18265050426129843040
15439362 3 18196084435603512688
15513586 35 15179746233857867528
16752209 62 18192998334023272214
19301679 30 18262521527621023891
20642791 239 17758438143367546238
20775438 99 18267844130915681871
21033648 29 18118122476556051965
21120745 212 17543078226452940396
21304303 282 18120340290825631165
21796203 349 16818868434076566314
22149856 69 18046934601840263961
23558518 356 18260830409970099666
23559900 14 17610072174339825197
244849 19 17703243870622594860
266924 87 18339920519345290119
283562 15 18267856375313235551
3027735 51 18269552895995698215
3178227 256 17760104921089649569
3380486 77 17760383479615215411
345986 75 17608622222896457506
350125 39 18340220651765416390
3886686 26 18190726549891010674
469060 322 18121799471599505555
474 4 18198049296846363560
495365 180 18048034069615643165
5171179 24 18341625789008328094
5252454 2 18125193525980457096
5265222 85 18125172774038348388
552612 73 18269293329683808242
57124632 79 18265894653395981640
6004065 56 17835789803639885911
653340 110 18339082691210273519
7808743 9 18335991951572950724
9658208 31 18340221686725791365
9777508 108 18409735036637242787
9896288 288 18262793094740509994
9981440 41 18057579093085236906

> <PUBCHEM_SHAPE_MULTIPOLES>
578.08
9.01
5.48
1.58
1.93
4.18
-0.14
-8.27
-2.3
-3.08
0.45
0.89
-0.46
2.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1292.532

> <PUBCHEM_SHAPE_VOLUME>
304.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
