NMPC 943-Cytosporin (146683196)
  -OEChem-12012313083D

 56 58  0     1  0  0  0  0  0999 V2000
   -1.7222    1.8931    1.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525   -0.7333   -0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -0.5754    1.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861   -1.5763    1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    0.6553    0.9899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9794    0.7163    1.9602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8331    0.5807   -0.4818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4680    0.1825    1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    0.6937    1.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7474   -1.1890    0.8196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4860   -1.2011   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    0.8687   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    0.9183   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    1.0875   -2.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -2.6495   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172   -0.3911   -1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    1.1985   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    2.5454   -2.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    1.2409    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.5342    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742    0.3942    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700   -0.9049   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667   -2.0043    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7953   -3.2843   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968    0.3463    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    1.3107   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392    0.9021    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382    0.1196    2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    1.4730    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773   -1.9153    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    0.4870   -2.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885    0.7313   -2.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -3.2634   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -3.1122   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832   -2.6891   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286   -0.3422   -2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5170   -0.8335   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925    0.6440   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -0.6492    2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    1.3907   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1973   -1.5646    2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    3.1745   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    2.6824   -3.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    2.9160   -2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    1.0703    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    2.4390    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075    1.7595   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369    0.2091    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978    0.7150    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -1.2514   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090   -0.7185   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100   -2.2133    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0883   -1.6678   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779   -3.1156   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915   -3.6659   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186   -4.0569   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 39  1  0  0  0  0
  4 10  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  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 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  3  0  0  0
 17 40  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146683196

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
59
31
45
11
5
57
33
23
55
22
34
50
42
15
62
56
47
60
29
26
40
51
16
67
9
49
4
52
17
28
20
66
6
53
46
10
39
13
37
2
68
25
35
58
14
32
3
61
36
18
7
38
19
43
65
27
30
12
48
24
41
64
63
21
8
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.3
10 0.28
11 0.28
12 -0.28
13 -0.14
14 0.14
17 -0.15
19 -0.29
2 -0.56
20 0.14
25 0.1
3 -0.68
39 0.4
4 -0.68
40 0.15
41 0.4
45 0.15
5 -0.04
6 -0.05
7 0.51
8 0.09
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
3 11 15 16 hydrophobe
5 19 20 21 22 23 hydrophobe
6 2 5 7 8 10 11 rings
7 1 5 6 7 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_CONFORMER_ID>
08BE353C00000001

> <PUBCHEM_MMFF94_ENERGY>
44.4451

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.942

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 16986321465426838712
10319926 262 16414652453759292628
10906281 52 16127834980061836537
10928967 22 18263647277968836558
11578080 2 18197513830373131613
12107183 9 17841727214149173376
12236239 1 18337958995038353025
12422481 6 16056614109845095438
12467345 10 18131357379950309786
12633257 1 16629973238567753811
12839892 36 16988567883583262574
13167823 11 18272656736169705424
13533116 47 18271810155266198098
13583140 156 17489295361808784208
13911987 19 16371303198295629538
14341114 328 17346327019889025670
15163728 17 13046489892247604238
15209294 21 12391519697452275588
15475509 35 17773305949424119010
15475509 8 17676202434188387757
15848702 151 18334015016701530040
16728300 4 17917706894590878407
16945 1 16227720268679743721
17357779 13 17385437743742861740
17492 54 12324239498949505359
17780758 139 17773873109009596570
17857418 61 18060416915612030882
17870717 6 16732702748533199555
17959699 21 11386362647740712494
1813 80 18187093883256603924
18186145 218 15430860164025417261
19377110 9 17202748411368897176
200 152 18114457967556358889
21344244 181 18041286555334058978
21637258 2 18341324608546816891
22182313 1 15359386483544627925
22620623 9 17750225924925686212
22849339 104 15285655321039375026
23175994 123 17023187179636352781
23379529 103 17244438709096370843
23419403 2 15163763020040741441
23559900 14 18130210649172682385
266924 87 16588850301119226632
2748010 2 12279105290001436913
2838139 119 10737274741228105214
474113 269 17346306099504514383
484985 159 17979633438603621068
5104073 3 16773517784161103874
568465 68 14763801861137557641
57100710 210 18060425724089100560
6034566 193 11963687560217104628
6786 2 17471850303895495597
7970288 3 17985261035146569015
9981440 41 15050332177184762800

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
12.1
2.66
2.14
15.78
1.55
0.59
10.59
0.15
2.06
1.26
-1.82
-1.02
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
966.48

> <PUBCHEM_SHAPE_VOLUME>
271.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
