5534
  -OEChem-04262404523D

 34 35  0     0  0  0  0  0  0999 V2000
    2.5783    0.2637   -0.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783    0.2638    0.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -1.2472   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -1.8198    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561   -1.2471    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -1.8200   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384    0.2301   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -0.6401    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385    0.2301    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -0.6403   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    1.6093   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639    1.6092    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    1.6042   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    1.6041    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -1.3926    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437   -1.7477   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -2.5957   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -2.2734    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2976   -1.3927   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440   -1.7475    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -2.5957    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -2.2737   -1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035    0.8088    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093    0.6085   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -0.9658    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -0.1902    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    0.8087   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    0.6088    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -0.9661   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -0.1907   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    2.2477   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761    2.0606    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    2.0603   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    2.2478    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  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 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5534

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
7
8
5
6
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.81
10 0.27
11 0.47
12 0.47
13 -0.2
14 -0.2
2 -0.81
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 cation
5 1 3 4 7 8 rings
5 2 5 6 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000159E00000001

> <PUBCHEM_MMFF94_ENERGY>
15.1052

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18340488859223951398
10618630 7 18410011039493185564
11046707 91 18412826854544043784
11806522 49 18407760348445895756
12553582 1 18410567392376710247
12555020 224 18340194242464733167
14123255 352 9295279543656463306
14251705 54 18339924818443905926
14251710 61 18410857659151462823
14252887 29 17918001572570667676
14576447 43 18333734602866480626
15196674 1 18410856559639815555
15239191 94 18410854360616560000
15242433 33 18408888433963337597
15352361 1 18410573985172855462
15375462 189 18411983580617668032
17804303 29 18273498970418888537
17834072 8 18260821580324129565
1798214 20 18335415777055684247
18915474 69 18407762538620468206
19107657 46 18412261709820103910
19422 9 18410862061493227041
20261772 1 17989203767620609590
20281475 54 18410576188475403468
20291156 8 18410854360616560001
20442098 301 18273207616716463502
20621476 51 17702932760060825511
20645477 70 18262793090081298285
21634736 98 18336266833715878238
21713013 43 17603300488171383359
221490 88 18262807379379502344
22485316 2 18410572885640206629
2255824 54 18191590950455332484
22646028 28 18410855464423226530
23402539 116 16660642900339204292
23463225 33 18412546539430016853
235170 7 16081085986994013671
23559900 14 18341603837092608296
27216 239 10591758814187782333
2871803 45 18259699003941089466
351380 3 18410578387493338791
4283 87 18337381729521538651
4416823 128 18410855464423278516
58051976 100 18261955150562885133
83771 10 18409449189077908644
94968 8 18334576858558338992

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
9.48
2.17
0.78
0
0.05
0
-4.75
0
0
0
0
-0.14
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
555.53

> <PUBCHEM_SHAPE_VOLUME>
166.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$