66201714
  -OEChem-04252416423D

 32 34  0     0  0  0  0  0  0999 V2000
   -4.4180    1.1482   -0.0335 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -1.7269   -0.3570 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6560    0.6784    0.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005    2.3776    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    0.6805    0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    0.1020   -0.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131   -0.8250    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247   -0.1233    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -0.5004    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    0.1909    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -0.6026   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778    0.6380    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -1.4535    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -2.1552    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -2.4694    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -0.8040   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681    1.7138    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324    1.3334   -1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    0.2770   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419    1.5204    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514    1.2274   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830   -1.7212    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308   -2.9902    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -3.5045    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650   -1.7769   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    2.6892    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4741    2.1248   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    1.6102   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205    0.3920   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150    2.3585    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607    0.8787   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8984   -0.8001   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66201714

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.2
10 -0.15
11 0.04
12 0.23
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.11
19 0.1
2 -0.08
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.65
30 0.15
31 0.4
32 0.4
4 -0.65
5 -0.57
6 -0.9
7 0.05
8 -0.01
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
03F2287200000001

> <PUBCHEM_MMFF94_ENERGY>
54.2018

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.685

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18335419088596717311
10411042 1 17761777664929269443
10608611 8 18341049708953916443
10646746 165 18410012160785507446
11089746 13 17632570557312998664
11405975 8 18408600379381598882
11595378 159 16878212087251666965
12107183 9 18047747101243736818
12236239 1 17603585244787717266
12403259 415 18129100185800021800
12500047 106 18410008857729154311
12596602 18 15574723520598676461
12616971 3 14261078734795579306
12788726 201 17488184790297180721
14251764 75 17553213099674135289
15042514 8 18047196538335355515
15183329 4 18412545379910094642
15196674 1 18340207492011436466
15375358 24 18344149185030402134
1601671 61 18408604760496205916
17093844 174 18335134324044251912
17834072 8 18272375265445828780
17844677 252 18264497346031580808
200 152 17060338522107986587
20281389 69 18113615686036421020
20645477 56 18335140890975504523
20645477 70 17846787277923335014
21033648 29 18059284483128341088
21054139 6 13038902231656309604
21065198 57 18339361976165113450
21236236 1 18341050813552159407
21267235 1 18338526355475144954
21279426 13 18339930325156449518
21421861 104 17750505184052654802
21709351 56 18340483460718709324
23402539 116 18343579663676485918
23402655 69 18273494567866244758
23557571 272 18338805609953386911
23559900 14 18343302540182576098
2838139 119 18272645731899561981
29717793 49 16917076547003524612
300161 21 18335132094708493506
3004659 81 18335144147104508166
335352 9 18412546496997386734
3545911 37 18411140233655586545
4073 2 18114749347508369642
4214541 1 18411139168514272714
495365 180 17489575793171362122
5104073 3 18408602586820891650
542803 24 17530685433237610318
543358 83 18411703141239908586
559249 180 18409444787348568034
59755656 215 18341619166500281190
59755656 520 18333166172187026259
6328613 192 18261681458610233908
633830 44 17749106755448542450
77779 3 18338800121401913866
90127 26 18261400009028241432
9709674 26 18342464758934062902

> <PUBCHEM_SHAPE_MULTIPOLES>
397.59
13.19
2.27
0.84
5.49
0.37
0.26
-5.61
1.18
-1.79
-0.12
-0.72
-0.23
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
849.159

> <PUBCHEM_SHAPE_VOLUME>
222.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$