NMPC 930-Cyclopenol (101201)
  -OEChem-12012313043D

 37 40  0     1  0  0  0  0  0999 V2000
   -0.5284   -2.6543   -0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -3.1057   -1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    0.2653    2.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    2.9609   -0.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899   -1.3458    1.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -0.8591   -0.8427 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -1.7246   -0.1938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6297   -1.3189   -1.1687 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8204   -1.9744   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -0.5311   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538   -0.1107    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -2.3149    2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    0.8242    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    0.4581   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    0.8674   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741   -1.1854   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    1.6015   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -0.4513    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    2.1917    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207    1.4687   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671    0.9421    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    3.1792    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    2.8173   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268   -1.1742   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   -3.2878    1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   -2.3923    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -2.0113    3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574   -0.9809   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314    1.3873   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190   -2.2701   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791   -0.9646    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018    2.5091    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    1.2123   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436    1.5024    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    4.2276    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354    3.5808   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577    3.3042   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4 17  1  0  0  0  0
  4 37  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101201

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
13
6
12
14
9
5
15
11
16
2
10
4
17
19
3
7
18
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.3
10 -0.03
11 0.54
12 0.3
13 0.09
14 0.12
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.1
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
4 -0.53
5 -0.51
6 -0.55
7 0.3
8 0.08
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00018B5100000001

> <PUBCHEM_MMFF94_ENERGY>
68.5047

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17984718950059024713
104564 63 17049920395820664141
10498660 4 18195233649873846837
10764073 3 17407071554279305474
10863032 1 18193000532746003142
10948715 1 18263084490553389156
11578080 2 16984063394845284904
12035759 4 17912953615940106982
12422481 6 17980163467696295674
128993 33 18409721876884010141
13134695 92 16986575469413109439
13764800 53 17535466251085976602
14223421 5 18335420175587446733
14251757 17 18058469641616809828
14386348 128 18272651281361110321
14713325 29 17828498195033202608
14817 1 14821004103643473058
14955137 171 18115286900950502202
15210252 30 17181095423028557140
15848702 68 17536291671176740261
16945 1 18342169016065088222
17093844 170 16320323976137968540
17921350 177 17247232198801871805
18769570 83 18046907074507717442
18981168 100 18199163192582942461
20600515 1 17618196443743905825
21524375 3 18262509428755204812
229495 10 18054536825863435674
23419403 2 17465715243680904682
23559900 14 18269545045454578479
238 59 18193807437121588293
25 1 18410860996620678884
2637199 183 18336554896787721389
3052486 1 16246583025708397165
35225 105 16299795458539268289
3797600 57 17823412880624445353
427121 178 17167866395643898971
5845 1 16391262950353905134
6442390 28 17981613980677870775

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
5.63
3.66
1.63
3.92
0.24
-1.17
3.54
1.41
-1.29
0.48
-0.61
-0.64
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
974.57

> <PUBCHEM_SHAPE_VOLUME>
232.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
