NMPC 1336-nympholide B (44259438)
  -OEChem-12162306453D

 71 76  0     1  0  0  0  0  0999 V2000
   -3.1044   -0.9929    0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119    1.0570   -0.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285   -3.2749    2.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8847   -1.8585    1.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7755   -0.9448   -0.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -2.4667    1.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    1.2342    0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -4.4562    0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660   -2.0169    1.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193    2.9074   -2.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779    2.5050    2.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938    4.8622    0.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480    4.6341   -3.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279    4.2131    1.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -3.4658   -4.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613   -2.4770    1.4371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5611   -1.3299    1.5920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1426   -1.9183    1.2516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4107   -0.3231    0.4557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9541    0.1456    0.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1227   -3.0223    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816   -1.5043    0.2582 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5299   -2.5870    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -0.4164    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    1.8658   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472   -3.3028    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -2.0298   -1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.9335    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    1.9183    1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268    1.7951   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -0.7380    1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    2.6784   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590    2.8254   -1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    2.5408    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    1.5824    2.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850    0.2533    2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -1.3650   -2.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279   -3.1767   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    3.3129    1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    3.5718    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    3.6271   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177    3.7037   -2.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -1.8470   -3.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -3.6590   -2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -2.9941   -3.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460   -3.1188    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090   -0.8317    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190   -1.3873    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0932    0.5234    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747    0.6708    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465   -3.8688    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -3.3602   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383   -2.7285    3.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4979   -1.1092    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195   -1.0461   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0699   -1.5646   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -2.1297    2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -3.3384    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    1.0504    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352   -0.0048    2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -0.4703   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -3.7272   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945    4.2976   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -1.3200   -4.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506   -4.5527   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256   -2.0357    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298    3.6250   -3.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    3.3949    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    5.4163    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    5.1525   -3.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -2.8849   -5.3753 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>
44259438

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <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>
02A3586E00000001

> <PUBCHEM_MMFF94_ENERGY>
147.8843

> <PUBCHEM_FEATURE_SELFOVERLAP>
111.754

> <PUBCHEM_SHAPE_FINGERPRINT>
10462674 369 18196676015735323870
10653451 467 18341900748956701396
10974685 15 17826788144808327412
11488393 25 17916863513891160270
11513181 2 17338168837100636988
12202916 173 17620712191152957684
12422481 6 18194956563915954105
13383668 262 15218111411719119163
13383668 90 15795930739582000736
13402501 40 18335408080664246337
13617811 41 17461156548778447869
14114206 34 17334222221701757148
14725015 67 18114451302284002731
14747282 125 18051418658800797790
14932702 115 17902241017751796566
14940108 7 16977564241816583737
15264996 44 18193577746924313527
15351339 4 17038639393973007849
15815584 197 18268411470203807346
15968369 26 17904458733306484846
16067689 391 16980117913586848718
161222 619 18270667757931353708
19309040 13 16987178191201665859
19315092 285 14328849191405364980
19319366 153 16035226096034376128
1979834 28 18196383734656987883
20587220 17 17346885550643016073
20764821 26 18046621205526021825
21133410 32 17757593726716216230
22121540 332 18264201590837510164
22440779 20 17757026365763147665
238918 7 18340759459533048074
24941158 1 17632029605981640006
25223398 141 17677892323003039988
255183 313 17765412633079857048
437795 96 18116412891093959537
4435113 14 18341048502126349516
463206 1 17400912008256374555
46939830 39 16674514415848649490
49967989 163 17118622272414935950
5080951 261 15545180421156630246
5081480 168 17772502081643270758
508706 21 18187919522374218595

> <PUBCHEM_SHAPE_MULTIPOLES>
838.04
11.53
7.16
3.58
11.83
3.43
3.77
-5.94
-3.5
-1.57
1.69
-3.28
-1.09
9.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1865.216

> <PUBCHEM_SHAPE_VOLUME>
438.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
