68224541
  -OEChem-04252420453D

 43 44  0     1  0  0  0  0  0999 V2000
   -3.5177    1.3218   -1.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -1.9461    0.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    1.2129    1.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373    2.7737    0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928   -0.2220    0.0793 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    1.6074   -0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -1.6375   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269   -0.3043    0.2418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3384   -2.8172    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590   -1.8735   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435    0.8965   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406    0.4492    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863    0.5310    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    0.3566   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -0.8111    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -0.7321    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    1.7100    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486    1.5233    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    0.2647   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -2.0426    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    2.8198   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156   -0.9631   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338   -2.1173   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076   -1.6127   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349   -0.1866    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -0.6906   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716   -3.7424    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -2.6584    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819   -2.9733    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093   -2.8304   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -1.0973   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -1.9054   -2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792    1.8812    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4914    2.3731   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549    0.7892    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301    1.1398   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -2.9687    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    2.7277   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684    2.9718    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    3.7042   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627   -1.0140   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -3.0758   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -1.7977    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 43  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68224541

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
11 0.45
12 0.03
13 0.62
14 0.12
15 0.03
16 0.05
17 0.62
18 0.06
19 -0.15
2 -0.53
20 -0.15
21 0.3
22 -0.15
23 -0.15
26 0.37
3 -0.57
36 0.15
37 0.15
4 -0.57
41 0.15
42 0.15
43 0.45
5 -0.73
6 -0.48
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
3 7 9 10 hydrophobe
6 14 15 19 20 22 23 rings
6 6 12 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
21

> <PUBCHEM_CONFORMER_ID>
0411061D00000002

> <PUBCHEM_MMFF94_ENERGY>
62.5291

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.621

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18202284714642162135
11405975 8 18412265038636023225
11796584 16 17704075075105364838
12236239 1 17988646250932595353
12553582 1 18264759983192216579
12596599 1 18130244673908537902
12670546 177 18334858333187098142
12788726 201 17630892599553465297
13944108 23 16384206749006457397
14576447 43 18342457088480817526
14790565 3 17978515239294396777
15196674 1 18410576214271139290
15209294 21 7853570197543945138
15788980 27 18333454231021099427
17492 89 18339363083961181843
18186145 218 17530960297943154291
19862831 5 18409446959973850035
200 152 18201439159866352752
20645477 70 18412832395357635516
20775438 99 16763339760170028007
21634736 98 18413109489362514358
21709351 56 18408882953748527150
221357 26 18337668719753059727
221490 88 18336552736461350114
22393880 68 18260821600981275247
23402539 116 18412543185234950142
23402655 69 18409451358268215926
23557571 272 16701184066897307280
23559900 14 18342172267824550488
2748010 2 17976281328467236144
2838139 119 15719684272498732686
335352 9 18338237059578772607
339767 52 18200867396956869446
4214541 1 18409450280405588863
44062 13 18412544306200159839
46194498 28 17822572831986218581
4921388 177 17240772821539074715
5104073 3 18412263968925286673
5281201 14 18260830427212889301
543358 83 18336266751810877760
58051976 100 18409166623727955799
6287921 2 17896888861847595389
633830 44 17749107820173248473
9709674 26 18263364853081063075

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
10.66
3.03
1.11
1.39
0.14
0.11
-2.47
3.01
-0.14
0.14
0.91
-0.04
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.34

> <PUBCHEM_SHAPE_VOLUME>
245.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$