11033588
  -OEChem-04232423263D

 39 41  0     1  0  0  0  0  0999 V2000
   -2.2322    1.5191   -0.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -0.3945    1.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -2.5148    0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    1.8570   -0.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -2.1794    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205    0.7520   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -0.5973    0.4184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1743   -1.4214    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -0.5550    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    0.8389   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937    1.6256    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452    0.5665   -1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -1.1531    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    1.6287   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711   -0.3590    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    1.0275    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094   -0.9691    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    1.2858    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507   -0.0339    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -3.2116   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    2.2881   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -1.1798    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -1.8980   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -2.2046    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154    2.5774   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    1.1227   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    1.8883    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    0.0199   -2.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4618    0.0280   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574    1.5379   -2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    2.7117   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    0.1697    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507   -0.4504    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -4.2003   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -2.6901   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -3.3445   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7554    2.9654    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739    2.8834   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179    1.8143    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 32  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11033588

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.08
13 0.08
14 -0.15
15 0.09
16 0.08
17 0.47
18 -0.06
19 -0.14
2 -0.68
20 0.28
21 0.14
3 -0.36
31 0.15
32 0.4
33 0.15
4 -0.16
5 -0.57
6 0.28
7 0.28
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 6 11 12 hydrophobe
6 1 6 7 8 9 10 rings
6 4 15 16 17 18 19 rings
6 9 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00A85BF400000001

> <PUBCHEM_MMFF94_ENERGY>
76.6549

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.817

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17402612944282138703
10608611 8 18334854983181263213
10616163 171 18410576223051218327
10967382 1 18410854335147410602
11132069 177 18410288116518155384
11471102 20 18338511941564399373
11543360 7 15338836529532466224
12236239 1 17704072893668159913
12403259 415 18041278777253163133
13140716 1 18408604725545637010
13224815 77 18407759244027072185
13583140 156 16951107590864959136
13675066 3 17967818253432682048
138480 1 17978792312045426550
14178342 30 17908123723473663194
14790565 3 18337964509645271508
15196674 1 18409729568816541552
15219456 202 18334017181243409713
15309172 13 18341337768078620611
15375358 24 18334856074413991321
15536298 74 18413389826336168524
16945 1 18268997492236271911
18186145 218 18272943725525792526
19591789 44 18195249038351362338
200 152 18201711869590200869
204376 136 18412546539155593138
20645477 70 18339356366584351671
20739085 24 18192173545420380088
21267235 1 18410582746969429890
221490 88 18335427820323596794
22182313 1 18338816596754225022
23227448 37 18052256486418992404
2334 1 18338515351742006574
23402539 116 18201996659802096812
23493267 7 17749100093622106729
23559900 14 18411979131801767074
25 1 18409444761087660039
2748010 2 18408606980361152222
296302 2 18411136922610549125
335352 9 18193838141457366190
34934 24 18336539503962263248
350125 39 18195811988652819955
474 4 18412261696982635737
495365 180 18199730505869994321
5104073 3 18334296448464694649
633830 44 18201726110857930764
69090 78 18339921623119677626
7364860 26 18269557126469757006
81228 2 17474375254759099379
8272917 22 18270965613976349117
9709674 26 18194684770091043999

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
8.36
2.76
0.97
0.8
1.53
0.11
-4.77
-0.18
1.55
0.44
-1.08
0.13
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
879.845

> <PUBCHEM_SHAPE_VOLUME>
219.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$