3568213
  -OEChem-05241321453D

 36 38  0     1  0  0  0  0  0999 V2000
    3.8243   -0.0305    1.6985 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7257    0.7389    1.2828 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386    0.1431   -0.7917 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1565   -1.2674    0.6668 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817    2.7015   -1.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952    1.2265   -0.0706 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660   -3.6026   -0.6353 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    0.1541    0.9335 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6741    1.6365   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654    1.4884    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791   -1.1660    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    1.8244   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179    1.3675   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -1.7289    0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.8186   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    1.9899    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    0.3166   -1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    0.5047    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702    1.5576    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573   -0.1157   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -2.9382    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027   -3.0239   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    0.0421    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    0.5185    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154    2.6635   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719    0.9834   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    1.4312    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625    2.3191    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -1.2523    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -1.4144   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    2.8105    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.1655   -2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    2.0531    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -0.9353   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -3.4196    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -3.5723   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 21  2  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  2  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3568213

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
8
7
10
6
4
2
9
3
12
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.46
10 0.23
11 -0.14
12 0.54
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.34
20 -0.15
21 0.16
22 0.16
23 1.16
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.34
5 -0.57
6 -0.66
7 -0.62
8 0.67
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 7 acceptor
5 1 6 8 9 10 rings
6 13 16 17 18 19 20 rings
6 7 11 14 15 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0036725500000001

> <PUBCHEM_MMFF94_ENERGY>
57.8252

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18200305662404982800
104564 63 17469616564286738958
10493431 412 18340482395509096064
1100329 8 18120650499123443760
11578080 2 17534062969274953116
12035758 1 18270104731449587682
12054548 360 17619073824354193310
12422481 6 18267003008677866842
12553582 1 17902520289821993875
12778500 126 17201656458160810875
12788726 201 17478049818287288582
13140716 1 18046904067972724440
13533116 47 18130505233254308137
13583140 156 17774141419458345265
13836976 161 18261110841433002125
14178342 30 18193831540425487240
14223421 5 18267863869978211589
14787075 74 17987788743300049265
14790565 3 18267592475353860176
14863182 85 18410584997574257358
15209289 33 18270960146899770954
15536298 74 18271528602315450509
16945 1 18130488800082023884
17138139 8 17554013896151758287
20028762 73 17770504449911020807
20261772 1 18262230140206985458
20645477 70 18333726910595683181
20691752 17 17897176727487299816
20739085 24 18334583395446283660
20775438 99 17397502491713660957
21197605 99 17902244626263615587
22182313 1 18190167988871399916
23557571 272 16009579175498785901
23559900 14 18124590882144715569
25147074 1 17536584463956927444
25222932 49 17386012839879517339
2748010 2 18118672219705817684
352729 6 18193289712746232713
427121 178 18060419140331022986
4340502 62 18410858802224647865
465052 167 17749110032002245921
484985 159 14138002427329694352
6287921 2 18271812263483678134
6438718 38 17771341160863097966
6442390 28 18201155554955453202
6443956 14 18264492788823723901
7064713 232 18341885329174653264
7364860 26 18270403784740431542
8272917 22 18408610236474162717

> <PUBCHEM_SHAPE_MULTIPOLES>
439.53
7.61
3.4
1.34
6.27
2.67
0.01
-2.2
2.56
-2.17
-0.92
-0.42
-0.18
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
941.94

> <PUBCHEM_SHAPE_VOLUME>
246.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$