NMPC 1011-Epieudesmin (7000209)
  -OEChem-12162302193D

 54 57  0     1  0  0  0  0  0999 V2000
   -0.0454   -0.3732   -1.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052   -1.6194    2.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0367    1.4511    1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839    2.4698    0.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552    0.8357   -1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292    1.4879   -0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877   -1.9151    0.4616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6915   -2.3853   -0.1917 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7559   -0.4848   -0.0718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7796   -2.0729    0.8580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6836   -1.6305   -1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -1.9751    1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -0.1314   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -1.1213    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    0.5044    0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    0.2533    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -0.4405   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632   -1.6108   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958    0.8312    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493    1.1322    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0886   -0.1137   -1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0832   -0.7319   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    0.5221   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261    0.6397   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877    1.7318    2.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518    2.8910    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391   -0.1460   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972    2.0016   -1.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -2.5473    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -3.4664   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.2591    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -3.0220    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -2.1647   -2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -1.4721   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -2.9928    2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -1.2964    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    0.7175    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    0.5908    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   -0.9431   -2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970   -2.6770   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200   -0.3588   -2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972   -1.1225   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    0.8135    3.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    2.4341    2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232    2.2253    3.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305    2.5013    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914    3.9823    1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    2.6530    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679   -1.0616   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1287   -0.3675    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1215    0.2546   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548    2.6671   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9717    1.1869   -2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9802    2.5746   -2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  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
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 39  1  0  0  0  0
 18 22  2  0  0  0  0
 18 40  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7000209

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
15
22
50
58
36
6
63
42
59
29
7
54
56
46
2
16
62
14
45
21
60
40
28
24
23
18
31
57
34
52
53
19
11
66
41
26
30
17
10
33
13
51
48
43
4
9
32
49
65
20
27
1
55
44
64
38
5
47
25
61
12
37
8
35
3
67
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
10 0.42
11 0.28
12 0.28
13 -0.14
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.56
20 0.08
21 -0.15
22 -0.15
23 0.08
24 0.08
25 0.28
26 0.28
27 0.28
28 0.28
3 -0.36
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
5 -0.36
6 -0.36
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
006AD0910000000F

> <PUBCHEM_MMFF94_ENERGY>
128.1755

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.242

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18413386515037689761
10670039 82 18409732841914320248
11089746 13 17988925583158280238
11135609 149 15695779609884721628
11370993 144 13334729137400903889
11552529 35 15359125860275002032
11763715 3 17034472751414732126
11961588 58 18130208416417156247
12236239 1 17168428259371611678
12403259 415 18130794498373467411
12422481 6 16371549411110883078
12596602 18 17023758934256724776
12633257 1 15791726408205400627
13402501 40 18131347544254058944
13583140 156 17988373666849793966
13911987 19 15769218374535014774
14068700 675 17098631372994742891
14251757 17 17846783992273126128
14251764 30 12031777076894129581
14251764 38 18272094923819018160
14466204 15 17749385962408396693
14739800 52 18339343206725280195
14931854 50 18341891832219966997
15183329 4 18341902857664409014
15238133 3 18040430019107113592
17492 54 18341040827753001417
1813 80 11815894556969785779
19489759 90 18409736183124375126
200 152 14979690879073269414
21033648 144 17274544359988171000
21033648 29 18270962448590759368
21223535 225 17631463280026240553
21859007 373 18130780149752979280
22122407 14 16226343563577812501
23559900 14 18341900697010795006
2838139 119 18131631153839765929
312425 54 13479136766011970513
341906 21 18335700572210887528
3459 39 18041545988754259893
4015057 19 16415203429112349666
4098825 35 16558761066203392809
44802255 64 18058462057158323934
474 4 17749396923360081867
508706 21 18343024380235108577
5283173 99 18202007616342653960
59755656 520 18187080671832147823
6086070 43 18201716267531444394
6328613 192 17895489136749124324
7226269 152 18334019401509744044
7970288 3 12391509772152523181
9981440 41 18259985977083186027
999808 66 11312052175826305237

> <PUBCHEM_SHAPE_MULTIPOLES>
541.01
14.76
2.62
1.91
8.09
0.51
0.34
8.63
-5.08
-2.8
0.89
1.31
0.24
1.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1170.594

> <PUBCHEM_SHAPE_VOLUME>
300.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
