4223812
  -OEChem-04192419283D

 36 37  0     0  0  0  0  0  0999 V2000
   -3.9249   -1.8416    0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584    2.4918   -0.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -0.1691   -0.2395 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995    0.8294    0.2912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    1.2259   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -1.0836   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    1.7466    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -0.5572    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -0.6654   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    1.3185    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8108    0.3234   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    0.3641   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269   -0.3760    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302   -0.2711   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050    0.0984    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -1.1783   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643   -0.8087    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066   -1.4470   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    1.8841   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583    1.2340   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9039   -1.1576   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -2.0860    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    2.7492   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    1.8164    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -0.5473    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -1.2158    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6761    1.1064    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    0.7745   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9529    0.3386    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694   -0.8270    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3014   -1.1671   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -0.0693   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    0.5901    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558   -1.6757   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   -1.0182    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313   -2.1534   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4223812

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
6
3
4
5
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.54
11 0.06
12 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
3 -0.66
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.66
5 0.3
6 0.3
7 0.3
8 0.3
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0040734400000001

> <PUBCHEM_MMFF94_ENERGY>
44.0665

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 15357700798885031999
11405975 8 18339927116688811147
114674 6 17631745854725705878
11543360 7 15285362846393000891
12032990 46 18410857685269406753
12236239 1 17530964640455744914
12596602 18 14620788314998947391
12670546 56 16056887901157156931
13533116 47 15913056382343305543
13675066 3 17988921188984606769
13690532 89 18409448068096491872
13862211 1 18410851067057470279
14115302 16 17603591845857221130
14178342 30 18056200176771258688
14251731 8 18334010567188972245
14252887 29 18060418002365292434
14386348 63 18201439160040640478
14528608 73 11314309464465444443
15196674 1 18337672026829943555
15885798 251 18413389834673239921
16752209 62 18187922837587727008
17834072 8 18408037403774281799
1813 80 18186525397021824701
18186145 218 17822565109856500837
19141452 34 17917988404137881743
193927 3 18340779177538071098
200 152 17988923362354064025
20369508 70 18261106387799738280
20374829 77 18408602561130058855
20403669 9 18413109437548587415
20645477 70 18410574028111680245
20871999 31 18262248724641439892
21267235 1 18409735036310136803
22224240 67 17346301727533728786
22646028 28 18409448072713199546
23253445 4 17060327540140238322
23402539 116 17988634186733269357
23557571 272 18200031737896603036
23559900 14 18411701027999778836
26918003 58 17203605982360738274
3004659 81 18259990362085902470
314173 41 18408606967724144094
3472631 163 9294987090886016226
34797466 226 13045950092542350971
465052 167 18408892853690725279
5104073 3 18268996547965758475
522135 26 16443062794533126522
5374978 207 14836125446468260954
59755656 215 18337670802701415647
633830 44 17968371364175197271
7364860 26 18270118058363886928
8863177 126 17823996730231861227
8988823 20 16702294667866585441
9709674 26 18263927820193150579

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
11.46
1.79
0.99
8.88
0.64
0.03
-5.16
-0.29
-0.27
0.08
-1.11
-0.14
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
723.977

> <PUBCHEM_SHAPE_VOLUME>
197.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$