11437140
  -OEChem-06302402213D

 37 38  0     0  0  0  0  0  0999 V2000
    3.0910    0.5367    0.1195 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -0.8713   -0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725    1.8728    0.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -0.5602    0.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739    0.6090   -1.5422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.4417    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275    1.5238   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    0.6889   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564   -0.6512   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    1.0780   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -1.6529   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    0.0827    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142    0.4953    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250    0.5764   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -1.2748    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691    2.5274   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -3.0863   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -2.3360    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    2.3060    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    1.9807   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361   -0.3163    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395    0.3605    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198    1.4485    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280    1.5461   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226    0.4655   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0732   -0.2151   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    2.8668    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    2.7697   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    3.1448   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012   -3.2075   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -3.5676   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -3.6222    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -2.1668   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -2.4465    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -3.3261   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    1.5358   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793   -0.1272   -1.9254 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  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
11437140

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.45
10 -0.14
11 -0.14
12 -0.01
15 -0.14
16 0.14
17 0.14
18 0.14
2 -0.36
3 -0.65
36 0.42
37 0.42
4 -0.65
5 -0.98
6 0.28
7 0.14
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 6 13 14 hydrophobe
5 2 6 7 8 9 rings
6 8 9 10 11 12 15 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>
00AE845400000001

> <PUBCHEM_MMFF94_ENERGY>
51.5629

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.638

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410852144423984778
10980938 120 18410012104650343194
11132069 177 18410002252195735416
11471102 20 18410849936800277732
11543360 7 15841263852322741477
11680986 33 18409736153012508131
12236239 1 17775564235334266109
12382932 28 18410854382117848482
13140716 1 18194684997307501609
13172582 1 18408603681842184104
13221675 6 18410856563950613623
13380535 21 18337684082318249498
13380535 76 18412258445560842111
13583140 156 16877930655382462537
14144814 61 18411418414529719769
14178342 30 18122328332312913858
14251717 144 18339353076850314991
14289901 80 16515691064922851537
14790565 3 18266481899705804317
14993402 34 18411138043243553141
15196674 1 18410569625764933466
15219456 202 18188211992551499033
15309172 13 18411140229740427595
15536298 74 18200591393636566526
16945 1 18410014372403462597
18186145 218 18272656757032982056
193761 8 17906168808335735501
19591789 44 18410297999254299234
200 152 18130775773096733109
20510252 161 17766279060546197129
20645476 183 17823148980611659854
20645477 70 18264762165341493079
20739085 24 18048624554287771249
21267235 1 18411423868995929619
21501502 16 18050285065974726516
21524375 3 18409444769583084247
2334 1 18338799047206240263
23402539 116 18271511049000415830
23419403 2 15593211563716624369
23463225 33 18335135345940590930
23493267 7 17530964644545315409
23558518 356 17685206566625151040
23559900 14 18271257118519783012
25 1 18410862048644936711
2748010 2 18264767649434266909
335352 9 18410851040933979150
458136 41 18266199278056409658
5104073 3 18410571829088438547
537710 114 18409169887396776444
53812653 166 18342173384131055312
633830 44 18059866059975558221
69090 78 18342167890783442063
7364860 26 18269834212285498054
74978 22 18266741466164237412
77492 1 17632008659626389289
81228 2 17760363688194795691
8272917 22 18268993086237941525

> <PUBCHEM_SHAPE_MULTIPOLES>
351.69
6.58
2.63
0.94
1.68
1.21
-0.02
-1.84
0.03
-0.97
0.03
0.21
-0.18
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
742.297

> <PUBCHEM_SHAPE_VOLUME>
204.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
