NMPC 1451-Retusin (5352005)
  -OEChem-12162310513D

 44 46  0     0  0  0  0  0  0999 V2000
   -0.6271    0.8136    0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -2.6468    0.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    2.7462   -0.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940   -1.9694    0.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    0.4555   -1.8290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -2.9456    0.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463    1.0089    0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763   -0.6325    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -0.2987    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818    0.6259    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164    0.0429    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618   -1.5649    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -1.8158    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636   -0.7633    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    1.7638   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    0.0901   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576    1.6374   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915    0.3195    1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    0.3763   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507    0.4139   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253    0.6902    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    0.6428    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -3.1713   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3404    2.5458   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439   -0.7548   -2.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9884    2.3903    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    2.7473   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549   -0.1129   -1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966    0.2871    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232    0.2181   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    0.8566    2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -2.6855    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -3.5117   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -4.0420   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -2.4597   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6034    1.9585   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7989    3.5324   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7508    2.1165    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016   -1.5338   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428   -1.0920   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045   -0.5599   -3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    2.9575    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795    2.7978   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0746    2.4809    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5 20  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  2  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352005

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.08
11 0.03
12 0.09
13 0.47
14 0.08
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.08
22 -0.15
23 0.28
24 0.28
25 0.28
26 0.28
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.45
4 -0.53
5 -0.36
6 -0.57
7 -0.36
8 0.09
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0051AA4500000001

> <PUBCHEM_MMFF94_ENERGY>
116.3215

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.787

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17688307211308034731
10498660 4 18411702062644091009
10670039 82 18260272923436274660
12107183 9 18044920295598239714
12236239 1 17604140515218235920
12390115 104 18341058424186534161
12403259 415 18342747316220848290
12616971 3 16443061703574652980
12633257 1 15068619418293157760
12788726 201 17245002771488610634
12916748 109 18336269045513369874
13140716 1 17975132364480811595
13540713 4 18337403626082484819
13540713 5 18192407733514153979
13544592 145 18201729461597150582
14341114 328 16588032311396244729
14840074 17 17168156623875041005
15196674 1 18409725132463802883
15238133 3 17676489445557407420
1601671 61 18260266326229591348
16752209 62 18336546130791196762
17980427 23 17894910758671561549
18608769 82 18411420644551403635
200 152 15195294135390561258
20554085 129 17986648451126200584
20645477 70 16988576697283356966
21033648 29 18130209567057260360
21279426 13 18271813376112297054
22149856 69 18118707431019407185
22182313 1 18265918911751317859
22393880 68 18202845435307331119
23366157 5 17824820044733413003
23557571 272 18270680986530943312
23559900 14 18343024354891864340
23569914 152 16550876257815005933
2916195 48 18270674380913537536
3298306 158 18201441346248098918
3472631 163 18408320008090690036
34797466 226 18202288042957226924
350125 39 18119808002089665619
38570 142 16516557485166178790
469060 322 18263944257808245273
495365 180 17845356783009131394
5104073 3 18260831441278787419
5265222 85 18195815296526795542
56616090 163 18337962186083009175
59682541 52 17059494019673505477
59755656 215 18268431239378991366
633830 44 18272642450570720444
7808743 9 18336258015810825425
9981440 41 18260831509777276619

> <PUBCHEM_SHAPE_MULTIPOLES>
493.98
13.61
3
1.28
0.74
1.21
0.31
-10.54
2.72
-2.5
0.07
2.35
0.01
1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1078.863

> <PUBCHEM_SHAPE_VOLUME>
268.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
