NMPC 1335-nympholide A (44259437)
  -OEChem-12162306443D

 71 76  0     1  0  0  0  0  0999 V2000
    3.2985   -0.7005   -1.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566    0.4521    0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024   -2.7034   -2.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540   -1.7006    0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511    0.0314   -2.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -2.6453   -0.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403    0.9786    0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886   -1.4172   -2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -1.4310   -2.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    1.0009    3.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045    3.2427   -3.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802    4.5213    0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    2.1486    4.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    4.4918   -1.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2982   -2.7668    3.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658   -2.5501   -1.1206 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9837   -1.6005   -0.6741 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4925   -2.0321   -0.6758 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6701   -0.1415   -1.0240 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2326    0.2591   -0.6506 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3439   -2.8825   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -1.6209   -0.4899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9842   -1.8906    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -0.2781   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    1.0383    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -1.9382   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -1.9307    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    0.9579   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497    2.1399   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    1.3486    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -0.2773   -2.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568    1.9117    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    1.3129    2.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436    2.1478    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464    2.1156   -2.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    0.9016   -2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -2.9863    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105   -1.1567    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342    3.4229   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680    3.3495   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    2.1870    2.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    1.8896    3.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2964   -3.2677    1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692   -1.4380    2.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622   -2.4935    2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214   -3.5435   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290   -1.8892   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -2.0129    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    0.5161   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173    1.2132   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -2.6732   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -3.9485   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752   -3.0624   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3841   -2.6232    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -2.3797   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    0.9719   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -2.8839    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -1.1874    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    1.1492   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    0.8817   -3.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984   -3.6005   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233   -0.3328    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    2.6181    3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860   -4.0929    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151   -0.8319    3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962   -1.2306   -3.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    1.2579    4.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973    4.0184   -2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    5.2240   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    2.5422    4.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8301   -3.5271    3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  1  0  0  0  0
  3 53  1  0  0  0  0
  4 17  1  0  0  0  0
  4 54  1  0  0  0  0
  5 19  1  0  0  0  0
  5 56  1  0  0  0  0
  6 21  1  0  0  0  0
  6 26  1  0  0  0  0
  7 28  1  0  0  0  0
  7 34  1  0  0  0  0
  8 26  2  0  0  0  0
  9 31  1  0  0  0  0
  9 66  1  0  0  0  0
 10 33  1  0  0  0  0
 10 67  1  0  0  0  0
 11 35  1  0  0  0  0
 11 68  1  0  0  0  0
 12 40  1  0  0  0  0
 12 69  1  0  0  0  0
 13 42  1  0  0  0  0
 13 70  1  0  0  0  0
 14 39  2  0  0  0  0
 15 45  1  0  0  0  0
 15 71  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 22 55  1  0  0  0  0
 23 26  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 28  1  0  0  0  0
 24 31  2  0  0  0  0
 25 30  2  0  0  0  0
 25 33  1  0  0  0  0
 27 37  2  0  0  0  0
 27 38  1  0  0  0  0
 28 29  2  0  0  0  0
 29 35  1  0  0  0  0
 29 39  1  0  0  0  0
 30 32  1  0  0  0  0
 30 59  1  0  0  0  0
 31 36  1  0  0  0  0
 32 34  1  0  0  0  0
 32 41  2  0  0  0  0
 33 42  2  0  0  0  0
 34 40  2  0  0  0  0
 35 36  2  0  0  0  0
 36 60  1  0  0  0  0
 37 43  1  0  0  0  0
 37 61  1  0  0  0  0
 38 44  2  0  0  0  0
 38 62  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 41 63  1  0  0  0  0
 43 45  2  0  0  0  0
 43 64  1  0  0  0  0
 44 45  1  0  0  0  0
 44 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44259437

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
20
15
14
1
23
12
17
8
22
11
18
21
13
4
7
19
2
5
6
9
16
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
61
1 -0.56
10 -0.53
11 -0.53
12 -0.53
13 -0.53
14 -0.57
15 -0.53
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.36
20 0.56
21 0.28
22 0.29
23 0.06
24 -0.14
25 0.08
26 0.66
27 -0.14
28 0.08
29 0.09
3 -0.68
30 -0.15
31 0.08
32 0.03
33 0.08
34 0.05
35 0.08
36 -0.15
37 -0.15
38 -0.15
39 0.47
4 -0.68
40 0.09
41 -0.15
42 0.08
43 -0.15
44 -0.15
45 0.08
5 -0.68
53 0.4
54 0.4
56 0.4
59 0.15
6 -0.43
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.45
67 0.45
68 0.45
69 0.45
7 -0.16
70 0.45
71 0.45
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 13 donor
1 14 acceptor
1 15 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 16 17 18 19 20 rings
6 24 28 29 31 35 36 rings
6 25 30 32 33 41 42 rings
6 27 37 38 43 44 45 rings
6 7 28 29 34 39 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
998

> <PUBCHEM_CONFORMER_ID>
02A3586D00000003

> <PUBCHEM_MMFF94_ENERGY>
148.813

> <PUBCHEM_FEATURE_SELFOVERLAP>
111.738

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18340497647192062262
10462674 369 18412832412701457678
10675989 125 16469523319593582248
11135926 11 17631163273072470416
11331351 85 15481848792172798410
11991303 11 17532080610751926333
12422481 6 17917446310313599411
13726171 33 18113904887443708276
15064986 96 18046625887757727795
15264996 142 16902163595470407074
15324884 4 18196627765835271593
15721738 202 17823434845087171358
15773879 134 16843318158263018259
15968369 153 17488741164397176305
16067689 391 16983227379920470822
16067689 68 13757791448648081478
19319366 153 17114666212308000857
20775438 99 16981750971314821270
21987440 362 12389305190856095811
22182313 1 18269818943301792177
22440779 20 18270983279135406449
23559900 14 18127384827164931724
24771293 8 16558742460985796186
42626532 9 18335978688670963256
44344687 77 16953688213897046609
469060 322 17972915550863713498
508706 21 18338506431258502428
57527585 103 17478079075699486599
6695519 79 17340660274436151536

> <PUBCHEM_SHAPE_MULTIPOLES>
838.04
13.1
5.05
3.9
6.76
2.77
2.96
-11.44
0.04
-3.66
-0.54
-1.53
1.27
7.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1866.293

> <PUBCHEM_SHAPE_VOLUME>
438

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
