2727594
  -OEChem-01062319563D

 33 33  0     0  0  0  0  0  0999 V2000
   -5.4829   -0.3519   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -0.1338    0.3712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114   -0.8271   -1.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    0.2620    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903   -0.2277   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    0.1622    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094   -0.1558   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    1.2358    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183    1.1427    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -1.0024    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204   -0.6792   -1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -0.0229    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -1.0953    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    2.3043   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   -0.6109   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    1.3008    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -0.3206    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785    0.3759   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -1.2621   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4163    0.8808   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246   -0.7449    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870    2.1400   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -1.8438    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508   -0.0930   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606   -1.7258   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9052   -0.6169   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -2.0080    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949    2.5876    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    3.1875   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905    2.0574   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -0.9146   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991   -1.1334   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1691   -1.0360   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  2  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2727594

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
33
42
6
15
45
20
11
51
50
30
52
43
41
25
7
27
21
40
22
49
35
44
36
28
1
13
59
24
26
32
34
5
39
16
54
18
4
56
10
8
57
46
2
29
38
9
37
14
17
47
58
19
53
12
48
23
31
55

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.38
10 -0.15
12 0.18
13 -0.15
14 0.14
15 0.44
2 -0.63
22 0.15
23 0.15
27 0.15
3 -0.47
31 0.06
32 0.4
33 0.4
4 0.14
6 -0.14
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 3 donor
3 2 3 15 cation
6 6 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00299EAA00000003

> <PUBCHEM_MMFF94_ENERGY>
30.6751

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 10807922786769936062
11206711 2 18187918452458123269
12251169 10 10663817481772394210
12670543 26 18261107435355033734
12954195 1 18199751340867402645
13288520 33 17489873730103577263
13551218 46 12175354565197791220
14178000 29 18059570351345106517
14350574 20 17846500335837812636
14911166 2 18187081779964734922
14993402 34 17603304860447830732
15048467 5 15863786201424917415
15501527 24 17967813864176630558
16945 1 18187358843973168185
187816 3 18113900467826433939
19784866 140 18335979792134796659
19784866 240 16988573398505756734
200 152 17346600768393533746
20300324 65 18409732837703612564
20645476 183 16660365926066285498
20645477 56 12540698115204529640
20871999 31 18334298639193543796
21267235 1 18411421748257765131
21501502 16 17972306331069259674
21637258 2 16702012071882486982
22224240 67 9295289443909365845
22713019 99 18342175587481108426
22926399 37 16588027913639669740
23379529 103 17765711712969440207
23402539 116 18408604734367705988
23402655 69 17969203595925180821
23503953 91 10015572909800475342
23557571 272 18201443536622981500
23559900 14 18261959665127147552
25147074 1 17970620784197212544
26918003 58 15410896266505756847
2838139 119 14707198950794872598
2916195 48 12107783016933901119
3286 77 17203608211670200872
33382 64 17131838663793213774
3759504 43 16443067235186751299
465052 167 14979672260205009535
57096353 35 18113614565091849402
69474 34 9943518601054423978

> <PUBCHEM_SHAPE_MULTIPOLES>
292.86
10.54
1.44
1.17
4.9
0.81
-0.17
-3.19
-6.15
-0.84
0
0.54
-0.29
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.049

> <PUBCHEM_SHAPE_VOLUME>
171.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$