NMPC 1007-ent-atisane (70681871)
  -OEChem-12162302183D

 54 57  0     1  0  0  0  0  0999 V2000
   -1.3494    0.9754    0.1776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7497   -0.4649    0.2561 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7279   -0.6428   -0.2734 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6183    0.4581    0.4034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0912   -0.7906   -0.6696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7773   -1.4922   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291    0.9780    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629    2.0223    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    1.3178   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -0.0146    0.5306 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0554    1.8770    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640    0.3354    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    0.2225   -1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -2.0597    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -0.5697   -1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -1.1430   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784   -2.1151    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -0.9328    1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    1.1573   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    0.8815    1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -0.6769    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    0.2822    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -1.5284   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677   -2.2512    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -2.0515   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679    1.9844    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640    0.7391    2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099    1.9436    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    3.0344    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184    1.4848   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872    2.2691   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406    0.5648    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    2.1427   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838    2.6174    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    0.6760   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -0.2869   -2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -2.7666   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -2.4654    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -0.9657   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   -1.1619   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    0.4470   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -1.4033   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199   -1.2954    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -1.8990    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   -3.1375    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997   -1.5009    2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322   -1.6444    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024   -0.3460    2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    2.2327   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272    0.8835   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189    0.9956   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    1.9317    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129    0.8196    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    0.3122    2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 18  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 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70681871

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 12 19 20 hydrophobe
6 1 2 3 4 8 11 rings
6 3 4 12 14 16 17 rings
8 1 2 5 6 7 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
0436850F00000001

> <PUBCHEM_MMFF94_ENERGY>
91.108

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.331

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18041272150028752941
10948715 1 15267076830252339389
10967382 1 18412260670612059026
10980938 120 18411130338520714294
11132069 177 18341888627725353920
11578080 2 17823413795304936164
12236239 1 17489868254832573579
12251169 10 18343307002299720715
12382932 28 17988647359028655521
12403814 3 18040713697264773741
12553582 1 18342458157595371288
13140716 1 18051972816196684632
13221675 6 18202005425550396141
13224815 77 18201430368215964824
13296908 3 17968094175058896370
13581323 91 17822013124601229683
13583140 156 16805865373448007272
13693222 15 18335985289634731427
14144814 61 18343016679400346858
14223421 5 18265054639222981378
14289901 80 18186237320759208536
14787075 74 18115876380484633994
15219456 202 18261385616128628087
15238133 3 14117252589471221970
15309172 13 18060419105713101039
15375462 189 18412548716799055451
15536298 74 18202280291031387314
16945 1 18339070579333894565
17844478 74 18114185233159530357
18186145 218 18410293584344105454
200 152 18129928049378328415
20525323 117 17846212228983314573
21267235 1 18341059535881664386
21501502 16 18270679757863977456
22112679 90 17561073713952022309
22854114 111 18409728456768268978
2334 1 18340485556393814896
23402539 116 18131343085956042918
23419403 2 15879752055057902657
23463225 33 18413108329657768128
23493267 7 17603855659933620449
23557571 272 17095242540528475157
23559900 14 18042114359162156506
2748010 2 18267581299695000948
296302 2 18408038520112428725
34934 24 18272641372433461681
5104073 3 18411137987377200731
633830 44 18059861713690012356
7097593 13 17835801898246854970
77492 1 17560793338281146119

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
7.1
2.04
1.47
0.33
0.17
0.31
0.61
-1.51
0.82
-0.27
-0.64
-0.11
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
871.474

> <PUBCHEM_SHAPE_VOLUME>
226.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
