22300779
  -OEChem-04192420393D

 41 43  0     0  0  0  0  0  0999 V2000
    1.5481    1.7012   -0.9136 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -1.9381   -2.2508 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -2.6483    0.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -2.1297    1.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -0.0328   -0.4289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -1.1011   -1.3155 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910    0.7582    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -0.3570    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    1.6260   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349    0.1545    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.3213   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    1.3653   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724   -0.5079    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    0.2229   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307   -1.7885    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -0.9588   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394   -0.4088   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   -0.0424   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479   -0.0943    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3240    0.9530    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5156    0.6384   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401    0.5866    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3858    1.6803    1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788    0.3148    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731    1.3958    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9100   -1.1412    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4070   -0.7984    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    0.9926   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4050    2.3807   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425    2.7319   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604    3.1600    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    0.7970   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6699   -1.6304   -2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -3.5032    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837   -0.2815   -2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552   -0.3996    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4343    0.9171   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837    0.8169    2.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9473    2.3520    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542    2.2980    2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0827    0.9665    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  2  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22300779

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
16
11
12
14
20
15
7
17
5
21
2
18
3
19
13
8
10
9
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 -0.18
11 0.18
12 -0.14
13 -0.09
14 0.1
15 0.81
16 0.5
17 0.12
18 -0.15
19 -0.15
2 -0.38
20 -0.14
21 -0.15
22 -0.15
23 0.14
3 -0.65
32 0.37
33 0.37
34 0.5
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.49
6 -0.55
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 3 4 15 anion
5 1 10 12 13 14 rings
6 17 18 19 20 21 22 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0154486B00000001

> <PUBCHEM_MMFF94_ENERGY>
79.6614

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.819

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16845575297116645305
10591671 39 17632576093794771407
10670039 82 17060349487307492137
10674148 151 18271534156953428412
10906281 52 18264210395726227828
11089746 13 17989197179109102584
11370993 144 17749384807299317061
11796584 16 16630529557656010958
1200032 147 17559421088252063539
12035758 1 17095517431425829128
12236239 1 18272365382161694994
12596602 18 18411142437664938875
12633257 1 17748825250011370099
12788726 201 17489034743161667049
12892183 10 17749955454024023885
13583140 156 18260265296170351439
13631057 29 18194114355891196319
14251764 38 18050566240921580677
14294032 229 17346882235661557205
14341114 176 17458346337984072420
14341114 328 18409165528268533187
14739800 52 17631711855790055000
14790565 3 18189054355829361788
15183329 4 16845303717654978628
15188451 53 15792022229322426377
15238133 3 17918268740747435154
15475509 8 18340784680267228596
1601671 61 18131631188183680004
18785283 64 16733559354281006988
20511986 3 18272639135225460393
21033648 29 17458609151871461101
21623969 137 17676489445013672881
22393880 68 14045732721439178253
22950370 63 12612749112283623229
23559900 14 15286753591364216003
3178227 256 17676485035005400288
3633792 109 18115570609817102407
38570 142 18263945374220660820
4098825 35 11383840351224530371
4340502 62 18040439888382764939
465052 167 16370720423052751272
474 4 18334855073523185028
5104073 3 17823970346279202352
5283173 99 14620529908159370570
59682541 52 13398358902246449341
633830 44 18338236084979912318
8272917 22 18334857186404611998
9981440 41 17917435341431622095

> <PUBCHEM_SHAPE_MULTIPOLES>
459.33
14.13
2.26
1.65
8.73
0.58
-0.07
-9.6
3.25
-1.21
-0.1
0.55
0.61
-2.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
963.548

> <PUBCHEM_SHAPE_VOLUME>
261.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$