70262069
  -OEChem-04192409373D

 41 43  0     0  0  0  0  0  0999 V2000
   -5.2949   -0.5665   -0.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222   -0.6813   -0.8989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -1.0787    0.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939    1.4447    0.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -0.7584   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145   -2.1333   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562    0.3035    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028   -2.1963    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -0.2556   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    0.2367    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381    1.1317    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -0.8364   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087    1.3691    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    1.9678    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -1.3370   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520   -0.0112   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    2.7384   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192    1.3690    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932   -2.5338    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866    3.8120   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3636   -1.9841   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539   -2.8637    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -2.3890   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.1532    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587   -3.1594    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    2.4036    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   -1.9137   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923    1.3258    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565    3.0427    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    2.8979   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    2.9500    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8058    1.9968    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -2.3731    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516   -2.6707    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414   -3.4304   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    3.7457    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309    4.8078   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107    3.7243   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242   -2.2534   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378   -2.4959    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150   -2.3195   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70262069

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
10
5
4
2
3
9
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.15
11 -0.15
12 -0.15
13 -0.29
14 -0.15
15 0.57
16 0.08
17 0.14
18 -0.15
19 0.06
2 -0.57
21 0.28
26 0.27
27 0.15
28 0.15
29 0.15
3 -0.47
32 0.15
4 0.03
5 -0.18
6 0.18
7 -0.2
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 4 cation
1 4 donor
5 4 5 7 9 11 rings
6 3 5 6 7 8 10 rings
6 9 11 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
04301D3500000001

> <PUBCHEM_MMFF94_ENERGY>
81.9131

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.78

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18117831334024000605
10366900 7 17822297863758392923
10411042 1 18338233739891286626
10616163 171 18341613685974662431
10967382 1 18338797943531877809
11680986 33 18189906485434333216
11806522 49 18408887304271115031
12403259 226 18335977588737757949
12403259 415 18113613495930154509
12403260 363 18412823577689627889
12916754 54 18411138039528860449
13140716 1 18341613676957395249
138480 1 18410292480611655536
13862211 1 18337388232487133722
13955234 65 18339923843633880352
15042514 8 17761770672679144274
15196674 1 18411136905061213427
15442244 35 18411700941657594200
15536298 74 18342737429401448192
1601671 61 18196936574162467826
16945 1 18337099056200817032
17492 89 18410571808030806739
18681886 176 18341888580908403986
19591789 44 18411981386163770695
200 152 18271522018526361059
20028762 73 18201714076740343607
20645477 70 18410290345664243199
21267235 1 18411989044317481655
21709351 56 18339635655712696893
221490 88 18408610287628550955
22182313 1 18041820892151719068
2255824 54 18410293618766939236
23366157 5 18186801417917667512
23402539 116 18198052587250215790
23558518 356 17755299316600175410
23559900 14 18411408493440265081
2871803 45 18335413587144706655
312423 11 18272100408781885409
3286 77 18334574620648334446
335352 9 18266740186717722661
350125 39 18411420609237136201
3886686 26 16244875506332498778
4214541 1 18339079290107637641
4409770 3 17322661977843087244
474 4 18042687397756678020
5104073 3 18342178869263111985
5312544 6 18265613358633518893
59755656 215 18337675342729832324
67856867 119 18411694430492415776
7364860 26 18412545444424664576
9709674 26 18335703879414950155
9981440 41 17833261300953886200
9999458 23 18334857238134013430

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
9.91
3.46
0.67
6.22
2
0.01
-3.54
0.6
-3.67
-0.18
-0.2
-0.08
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.367

> <PUBCHEM_SHAPE_VOLUME>
225.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$