31201
  -OEChem-10171907373D

 32 32  0     0  0  0  0  0  0999 V2000
   -1.2566    0.3086    0.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    2.4851   -0.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812   -0.3789   -1.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -0.0488    0.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -1.0770    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365   -0.9677    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    0.2351    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -1.3814   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -2.2355    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    0.3175    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572    1.4583   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    1.4297    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355   -0.0680   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180   -0.4028   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    0.3258    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -1.0320    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -1.8210    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    0.2176   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052    0.3674    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072   -1.4826   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -2.3204   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -0.5949   -1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -2.0698    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657   -3.1866    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -2.3440    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    2.3367   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825    0.4535   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910   -1.2564   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -0.6684   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074    0.5740    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780   -0.5107    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539    1.1958    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31201

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
16
9
30
29
8
18
11
19
20
12
1
25
27
7
21
26
28
6
22
15
23
24
10
5
17
3
4
14
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.23
10 -0.06
11 0.49
12 -0.14
13 0.78
14 0.3
15 0.3
2 -0.57
26 0.15
3 -0.57
4 -0.66
6 0.14
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 5 8 9 hydrophobe
6 5 6 7 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000079E100000002

> <PUBCHEM_MMFF94_ENERGY>
34.3328

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18343303686273972001
11031198 65 18262807383416247012
11471102 20 18334572455963776344
12346645 6 18342174492359231132
12616999 72 17703795859228639479
12932764 1 17458340836536920907
13581323 91 16845565405574918539
14144814 61 17632578262410325193
14251717 144 18410851079361883087
14350558 41 17561081380205025007
15219456 202 17894914074280714689
15279307 12 18201153381269420047
15477762 27 18409726240496734874
15757776 16 18411416190032046414
16945 1 18335134311127772704
18186145 218 18335145275936686291
19422 9 18202003231249453827
19786989 88 18115019839425314692
20279233 1 17603581954700266027
20339313 130 18342464698735266888
20559304 39 17632574950526361873
20645477 70 18336257986094129359
20671657 53 18263924332843255914
20871998 22 18127132961882221630
21499 59 18120093033510722652
21501502 16 18266737063823031787
21524375 3 18124031497267857644
21730867 7 18113333124179510538
21947302 44 18261113006212388264
2255824 54 18410296904243087754
22802520 49 17823685387329763805
23402539 116 18195519299538053114
23419403 2 16591637559190840594
23557571 272 16588027948089137141
23598291 2 18202010897497110301
25 1 18263932196954936984
2748010 2 18121485861698331188
3286 77 17967810505311894375
474 4 18265613380198578176
581208 293 18409442626341324808
6049 1 17676209048469509213
7364860 26 18202562895510819240
77492 1 18060704991826751777
81228 2 17618783557589704552
81539 233 18187928455848282548

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
6.92
1.89
1.19
7.67
0.44
0.13
-0.98
0.09
-2.63
0.14
0.51
-0.29
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
575.79

> <PUBCHEM_SHAPE_VOLUME>
167.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$