NMPC 1362-Orientin (5281675)
  -OEChem-12162307133D

 52 55  0     1  0  0  0  0  0999 V2000
    0.5829   -1.9481   -0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -1.8053    2.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -2.6929    2.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -4.3270    0.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    0.7334    0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -3.2039   -3.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231   -1.9545    0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982    2.7369   -0.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    4.1455   -0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121   -0.3365   -0.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333    1.8222    0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -1.7581    1.5113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4902   -2.9336    1.5561 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3789   -1.8309    0.2603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2138   -3.1055    0.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2154   -3.1322   -0.9382 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2478   -0.5975    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -3.1930   -2.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    0.6671    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -0.7289    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759    1.7945   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435    0.4009   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    1.6671   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382    3.1154   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    1.9779   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    3.1334   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    1.9338    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657    0.8089   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    3.0170    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8591    0.7674   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923    2.9756    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5724    1.8507    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955   -0.8404    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -3.8545    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104   -2.7251    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382   -2.2936    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -4.0026   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -2.3171   -2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294   -4.0956   -2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -1.8058    3.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870   -3.4487    2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -5.0566    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    0.3011   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -2.3990   -3.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    4.1022   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890   -1.8497    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    3.5589   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -0.0359   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062    3.9019    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4424    3.8205    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586   -0.9841   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2351    0.9714   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 40  1  0  0  0  0
  3 13  1  0  0  0  0
  3 41  1  0  0  0  0
  4 15  1  0  0  0  0
  4 42  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7 20  1  0  0  0  0
  7 46  1  0  0  0  0
  8 23  1  0  0  0  0
  8 47  1  0  0  0  0
  9 24  2  0  0  0  0
 10 30  1  0  0  0  0
 10 51  1  0  0  0  0
 11 32  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281675

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
26
29
24
16
3
6
31
21
22
7
30
10
14
17
15
20
2
18
25
4
8
28
27
5
19
11
13
9
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.53
11 -0.53
12 0.28
13 0.28
14 0.42
15 0.28
16 0.28
17 -0.14
18 0.28
19 0.08
2 -0.68
20 0.08
21 0.09
22 -0.15
23 0.08
24 0.47
25 0.05
26 -0.14
27 0.03
28 -0.15
29 -0.15
3 -0.68
30 0.08
31 -0.15
32 0.08
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.15
44 0.4
45 0.15
46 0.45
47 0.45
48 0.15
49 0.15
5 -0.16
50 0.15
51 0.45
52 0.45
6 -0.68
7 -0.53
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 donor
1 11 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 donor
1 8 donor
1 9 acceptor
6 1 12 13 14 15 16 rings
6 17 19 20 21 22 23 rings
6 27 28 29 30 31 32 rings
6 5 19 21 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
162

> <PUBCHEM_CONFORMER_ID>
0050978B00000001

> <PUBCHEM_MMFF94_ENERGY>
98.3619

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.482

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 16890594538655201269
1100329 8 18334851706548192240
11421498 54 17487621823317039833
11488393 25 17697050136265252366
11513181 2 18131353015894448222
11578080 2 17201341104814638714
12156800 1 17681877125199638935
12293681 4 17610904878061431610
12553582 1 17687740545906481289
12788726 201 17470160826943437944
13140716 1 18121209042530233176
138480 1 17617659856526541715
14028597 1 17390480215683933754
14117953 113 17979906117070844853
14790565 3 18338241466189701796
15131766 46 15649059351060343254
15484559 13 18338519616855996469
15664445 248 17907583528003943477
15968369 153 17838894090005344201
161222 619 18193869022989760017
16728300 4 16810930609259801234
17138139 8 17913179209287396165
18681886 176 18271233937684493936
19319366 153 17822298921143676746
19591789 44 18265330616915950708
20028762 73 18200026214368142198
20600515 1 15029201483908349114
20764821 26 17114654675909669261
21133410 90 16985482826282189659
21197605 99 18337684121816889979
21421861 104 17541948585239245105
23558518 356 17827636169206142760
23559900 14 17266655059095452221
394071 54 18053393098380615617
5081480 168 17197735552683896175
5171179 24 17195160870051171560
6287921 2 17842270368355532167

> <PUBCHEM_SHAPE_MULTIPOLES>
593.98
8.05
5.98
1.66
4.92
1.98
-0.19
-6.82
-0.12
0.19
-0.71
0.12
2.7
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1312.763

> <PUBCHEM_SHAPE_VOLUME>
315.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
