NMPC 1361-Oppositin (10477206)
  -OEChem-12162307133D

 51 54  0     0  0  0  0  0  0999 V2000
    2.9410    0.7998   -0.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2544    0.1421    0.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117   -2.1187    0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    2.6175   -0.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214   -3.0065    0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7912   -0.3484    0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4581   -0.4411   -2.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -0.7048   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798    0.2353   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -0.8788   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    0.5707   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5133   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    1.6826   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460    0.0684   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -1.8596    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -0.2859   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831   -1.5603    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -0.1186   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256    0.0724   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328    0.0055    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4249   -0.1954    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958   -0.2668   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1741   -0.8194   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6383    1.3067    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0988    0.1205    2.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -2.5865    1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317    3.2592    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267   -0.4789   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    1.6471    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9352    0.7544   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4805    0.8743   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    2.6783   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505   -2.4059    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -0.1680   -2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8946   -1.7800   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    2.0185    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6032   -0.6328    3.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1787   -0.0275    2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8562    1.1113    2.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -3.6779    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -2.3099    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207   -2.1938    2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    2.5412    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    3.9431    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006    3.8402    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2618   -1.1716   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095    2.6066    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884    1.0198   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5546    0.6690   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2601    1.3642   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2401    1.5504    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7 22  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 23 28  1  0  0  0  0
 23 35  1  0  0  0  0
 24 29  2  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10477206

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
6
4
5
8
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.16
10 0.08
11 0.08
12 0.08
13 -0.15
14 0.05
15 0.47
16 0.05
17 -0.14
18 -0.14
19 0.03
2 -0.15
20 -0.06
21 0.09
22 0.54
23 -0.15
24 -0.15
25 0.14
26 0.28
27 0.28
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 0.28
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.36
46 0.15
47 0.15
48 0.15
5 -0.57
6 -0.36
7 -0.57
8 0.09
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
6 1 8 11 15 16 17 rings
6 19 23 24 28 29 30 rings
6 2 14 18 20 21 22 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
009FDE9600000002

> <PUBCHEM_MMFF94_ENERGY>
123.4682

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.874

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17676205810417465800
10050765 1 18122907521163082556
10299344 5 17489870440638637694
10906281 52 18339938085708230934
11135926 11 18409720760039734175
11315181 36 17346599694862680361
11578080 2 17629447888878059945
12035758 1 18041297533649541259
12107698 1 16630808815944455992
12236239 1 17989487407983192191
12741549 16 17749111111015607237
12788726 201 18337945701703173912
12838862 33 18335685157283176580
13140716 1 18192720161670742256
13533116 47 18188482481292588994
13911987 19 18261660520217216279
14394314 77 18342745074918606425
1454969 45 18412824681211340908
14840074 17 18271802427892162502
14849402 71 17845655983653957848
14856354 85 16128656370849945525
15183329 4 16200435771171224682
15461852 350 16343975915504719093
15849732 13 18408604781311542767
16087824 20 18339642219193852061
18608769 82 18336264629981365722
21236236 1 18341332197696396328
21267235 1 18410860936986930924
21521721 280 18341330076440929608
21792961 116 17604143740712405166
221357 26 18131066040024667688
22224240 67 18410012152306498794
22311459 1 18409448094383253788
23198884 109 17060622213361791938
23516275 137 16486436329268801582
23522609 53 17702969022733605416
23536379 177 16487259859340311742
23559900 14 18338228396915034240
23569914 152 17043991816318182983
23569914 2 15406913689514092144
23569943 247 17984995795225599110
2747138 104 18335714857219418736
283562 15 18336546002279775001
335352 9 18408324419016172380
3383291 50 18261115205151696578
34797466 226 17775290470034946228
350125 39 18412262809527404120
397830 11 17169561915768221712
4098825 35 16701751445325669614
4258327 124 17096103488556173292
4325135 7 17988924470476946444
4340502 62 16587738738177150290
5104073 3 18190180084158552216
5265222 85 16298683788286293090
54039377 194 17845082056513214463
57527295 17 18042661963982977805
5758199 1 18343585153050995522
59755656 215 18335701625016094614
7226269 152 18259702315308133883

> <PUBCHEM_SHAPE_MULTIPOLES>
596.88
19.6
2.39
1.27
13.27
0.2
0.17
3.56
-0.43
0.55
0.52
-2.56
-0.12
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1317.11

> <PUBCHEM_SHAPE_VOLUME>
319.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
