6013
  -OEChem-07012622323D

 49 52  0     1  0  0  0  0  0999 V2000
   -5.1688    1.0642    0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925   -0.1426    0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -0.7358    0.3563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7810    0.5499    0.0267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6213   -0.7773   -0.3126 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2144    0.4455    0.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6735    0.4721   -0.4175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9904    1.7417    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    1.7829    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0932    0.2436    0.7739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0022   -1.8482    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -2.0834    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -1.2435    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266   -0.9044   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -2.1048   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589    0.7693   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    1.5542    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734    0.8119   -1.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963    1.4369    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760   -1.0888    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4700    0.0565    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -0.7663    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -0.7247   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    0.3087    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    1.6770    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033    2.6847    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041    2.0656   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    2.5906    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    0.3777    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -2.7575    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056   -2.1153   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556   -2.9414   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -2.2096    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0992   -1.3852   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540   -1.7424    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981   -2.1230   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -3.0415   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -0.0294   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    1.7114   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    0.8240   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    1.4748    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    2.5611    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981    0.1670   -2.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    1.8480   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709    0.6934   -2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045    2.1630    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    1.6420   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997   -2.0795    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4481    0.7930   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 49  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6013

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
10 0.28
14 -0.28
15 0.14
19 0.06
2 -0.57
20 -0.14
21 0.49
48 0.15
49 0.4
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000177D00000001

> <PUBCHEM_MMFF94_ENERGY>
67.5416

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.618

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18336825385559829163
10759866 29 17897457309511876188
10967382 1 18412548682291571786
11132069 177 18410018732180467827
11370993 70 18410569557056084199
11578080 2 16735503067342509174
12011746 2 18412547592124142406
12236239 1 18040155136873436768
12251169 10 18410008845387181634
12403259 226 18410006624652160988
12403259 415 18408880746209696412
12403260 363 18340481291412090749
12403814 3 17894914044785590877
12507557 5 18408881845467772304
12633257 1 18341888602346167976
12839892 36 18340758291450253690
13140716 1 18339643467883616216
13214271 11 18272369780793716703
13224815 77 18411987974316295335
13675066 3 18187087269080573787
14178342 30 18338527339117458393
14223421 5 18341052895787930134
14341114 176 18411985737129035682
14787075 74 18339640165090922602
14790565 3 18050014594947639924
15163728 17 14691189929019880809
15196674 1 18411420639180230811
15375358 24 18413110541697833299
15536298 74 18272376330249831326
15788980 27 17167859768361771669
16945 1 18267308633664624303
17349148 13 18260547844245275310
17492 89 18410012108956776131
1813 80 17168144512515476742
18186145 218 18411423903503023558
18522853 276 18412546492037592553
19050596 39 18410858775858764633
19784866 9 18412265021155473810
200 152 18202274819337965375
20715895 44 18116989984517715477
21033648 29 18262779827106925672
21267235 1 18410302427354843602
21421861 104 18042966467372004754
21637258 2 15647319828885568714
22182313 1 18189614934485510503
22854114 111 18409735070690792279
22854114 59 18343022189864506130
23402539 116 18272925046486162621
23557571 272 18059303161493107767
23559900 14 18343023255612643838
26918003 58 18409728456589012017
2748010 2 18410304609229794207
2838139 119 14835541671104639250
296302 2 16343984710473737934
335352 9 18411702045432157758
34934 24 18341610383102269379
350125 39 18410857681354741304
351380 180 18413386540454065762
3545911 37 18411703166439727155
42 15 18260548935156425576
5104073 3 18410294747868572393
59755656 215 18339930311854621398
633830 44 17988931080225984300
69090 78 18413386557386229218
7364860 26 18200601276388112774
9709674 26 18341058445033876271

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
9.43
2.1
1.06
1.16
0.42
0.43
-0.59
-2.56
-0.22
0.02
0.09
-0.22
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.625

> <PUBCHEM_SHAPE_VOLUME>
230.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
