68752
  -OEChem-05052422293D

 34 36  0     1  0  0  0  0  0999 V2000
   -6.3596   -0.1562   -0.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253   -0.0039   -1.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   -0.6592   -0.1295 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    1.1076    0.1820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001   -0.1897    0.5574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8139   -0.1514    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274   -0.0794    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -0.0427    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -1.2411    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    0.9742   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -1.2051    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945    1.0100   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    0.7208    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965   -1.1454   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848    0.9088    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   -1.3415   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -0.1090   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169    1.4516    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270   -0.6461   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821    0.7976   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950   -1.1602    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269   -2.1246    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    1.8333   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -2.0668    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    1.8969   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -2.2013   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798    0.9146    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740    1.9041    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9529    0.7478    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398   -2.4173   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959    2.5284    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7869   -1.1295   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7235    1.3363   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7912   -0.0982   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 34  1  0  0  0  0
  2 17  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68752

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
7
14
10
3
15
5
16
9
4
8
1
11
13
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 -0.3
16 -0.18
17 0.66
18 -0.11
19 -0.15
2 -0.57
20 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.33
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.57
5 0.2
6 -0.14
7 0.05
8 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
3 1 2 17 anion
3 3 4 13 cation
5 3 4 8 13 14 rings
6 3 13 16 18 19 20 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00010C9000000002

> <PUBCHEM_MMFF94_ENERGY>
47.4308

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17458342000863831144
10595046 47 17917712400495552361
10912923 1 17632863013977688442
11089746 13 17917712422524361480
11315181 36 18343304798622886281
11471102 20 18411983572581426448
12107183 9 17195748665946678123
12236239 1 17132399406312220978
12403259 415 17968093109854480565
12596602 18 15913323598619423650
12969540 114 18114448029265773591
13288520 33 16917065573456697431
13533116 47 18130791118983454050
14251764 18 18060708286483418809
14528608 73 17988924500446687312
14573314 32 17822289050554060310
15183329 4 18408605838221812834
15196674 1 18337115660919189786
17834072 33 17489868254104709856
19489759 90 15719391737717288069
200 152 17917993875525004107
20281389 69 13406788922209977951
20645477 56 17748825241226262927
20645477 70 18271528602996407022
21033648 29 17894618275694106157
21033650 10 16915132601391640608
21150785 3 16415481593043580568
21236236 1 18338517439687605721
21267235 1 18338246981443888514
220451 1 16702028573146902951
221357 26 18412542098413116868
2215653 11 18408889525307212430
23035841 295 15410897370781824527
23081809 10 18060704978683335000
23402539 116 18131633365921886257
23402655 69 18342175565816127470
23536379 177 17561085782630613683
23559900 14 18335703883941909088
23569914 152 17110410032719214423
2871803 45 18260547797359305234
29717793 49 17846504716572579580
300161 21 17967247628931885098
3004659 81 18186523173172952058
335352 9 18411423917464286766
34797466 226 15482393157180114232
3545911 37 18113621192020782322
5104073 3 18336269037108033002
5283173 99 17968367949244181109
542803 24 17989210338862114664
59755656 215 17676486104083400770
59755656 520 16805316721557454603
69090 78 18412262843623125522
7495541 125 16271919450151347474

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
14.83
1.33
1.01
0.24
0.02
0.13
-0.93
2.38
1.05
-0.14
-1.63
-0.01
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.763

> <PUBCHEM_SHAPE_VOLUME>
210.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$