71166942
  -OEChem-05082411373D

 33 36  0     1  0  0  0  0  0999 V2000
    3.5175   -1.6810   -0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984    0.6456    0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545    3.0258    0.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119    1.4682   -0.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -0.9150   -0.3539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2328    0.2054   -0.9760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9323   -1.3756    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210   -0.1586   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -1.7483    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447   -0.6079    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -0.4506   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410    0.9151    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    1.9008    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979   -1.3813   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    1.3526    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.9207   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638    0.4069    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332   -0.6814    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -1.7699   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976    0.3823   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -0.5877    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -2.2407    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151    0.6919   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712   -0.9726   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787   -2.0118    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -2.6391    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878   -0.9300    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374    0.2381    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748    2.1375   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -2.4343   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    2.3932    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106   -0.6729   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050   -0.9537    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71166942

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
11 -0.14
12 0.09
13 0.54
14 -0.15
15 -0.15
16 0.08
17 0.08
18 0.56
2 -0.36
29 0.37
3 -0.57
30 0.15
31 0.15
4 -0.73
5 0.14
6 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 2 16 17 18 rings
6 11 12 14 15 16 17 rings
6 4 5 6 11 12 13 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043DEBDE00000001

> <PUBCHEM_MMFF94_ENERGY>
39.9771

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.843

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18334288786084710763
10618630 7 18410857667815231060
108231 29 18336549425067652899
10967382 1 18340484573078360764
11471102 20 18411976992063905030
11543360 7 16370732551497017814
12032990 46 18410013255764843103
12236239 1 17131834300412097047
13140716 1 18125433370429888050
13296908 3 18408603681847640610
14115302 16 17894919541710908967
14787075 74 17971196069412946858
14790565 3 17617669090459458144
15196674 1 18411698764140557276
15219456 202 18335419118582425527
15309172 13 17989208156982233911
15653759 3 18113899394221941795
15848700 24 18341042003856343029
16945 1 18342171223704372620
17357779 13 18410845564761070981
18186145 218 17822003203242639319
200 152 18060131051194548639
20201158 50 18408039623987809795
20510252 161 18341612568713109160
20645477 70 18343294843052718478
21029758 11 18413100671968709549
21041028 32 18341904012762873761
21249577 43 18408321107443600811
21267235 1 18411145727045722542
21296965 67 18412263960467356441
21501502 16 18196371416653891634
23175994 123 18410578400794627901
23184049 59 18130513023618322071
23402539 116 18272079492291011255
23493267 7 17968646138765627385
23557571 272 18341621365080373116
23558518 356 18121227475874921160
23559900 14 18261948566630896394
25610 137 18410577301135397980
26918003 58 18260542329459982906
2748010 2 18340193185111740476
2871803 45 18335416842302675110
3312278 4 18334293145492372850
474 4 15911615052038985274
5104073 3 18341045208371451488
7364860 26 18194120943801101764
77492 1 17060061505481370079
81228 2 18267038158225980073
8809292 202 18187649128075755523
9709674 26 18268994189638731534

> <PUBCHEM_SHAPE_MULTIPOLES>
347.84
7.44
2.16
0.87
2.31
1.16
-0.01
-2.93
0.1
-0.24
0.45
-0.65
-0.11
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.375

> <PUBCHEM_SHAPE_VOLUME>
183

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$