22811704
  -OEChem-05092414183D

 31 32  0     1  0  0  0  0  0999 V2000
    3.9085    0.9888   -0.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    1.5552    1.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -1.1335   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -0.2024    0.6034 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7145    0.3512   -0.3958 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6358   -1.9102    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085   -1.8732   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -0.0337    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    1.0276    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -0.9082    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    0.9987   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971   -0.7503    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    1.1567   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554    0.2823   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177    0.4509   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -0.1276    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    0.7517   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -2.0888   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -1.4074    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -2.8840    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -2.2504   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   -2.7337   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -1.2569   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -1.7160    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    1.7175   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269    1.4343   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6959   -1.4371    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    1.9698   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486    1.1119    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095    0.8802   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378   -0.5123   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22811704

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 0.14
16 0.1
17 0.1
2 -0.57
24 0.15
25 0.15
26 0.5
27 0.15
28 0.15
3 -0.19
4 -0.07
5 -0.1
6 0.09
7 0.09
8 -0.03
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 9 anion
3 3 6 7 hydrophobe
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
015C143800000001

> <PUBCHEM_MMFF94_ENERGY>
39.8352

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18334010553961516701
107287 299 18342465845618213278
11031198 65 18272089396153240700
11132069 177 18261953050191722425
11471102 20 18342176652495620336
11543360 7 17846486046545085021
12119455 92 18342451577958324048
12932764 1 18273213114200736163
13214271 11 18188772872103817447
13296908 3 18113909247182848163
13380535 76 18334575762925187523
13675066 3 13045932517367097773
13760787 19 17131832058739550229
14993402 34 16056881347052900233
15219456 202 18335423452109494739
15375358 24 18260546732233802525
15775835 57 18201718487338355454
16945 1 18188773992816027026
17846911 113 18113893879774116593
1813 80 16628014819744212374
18175812 5 18408044034729110990
18186145 218 18042686109534981901
19026448 5 17703789185545643921
19422 9 15410909456381873805
19786989 88 18201436956738176935
200 152 17989203716281026371
20201158 50 18408606963423960569
20279233 1 18187369826615967851
204376 136 18129656547226235512
20528008 55 18335137592271705739
20645477 56 18040436594812800485
20645477 70 18341331089774071847
21501502 16 18268999678295582417
21730867 7 18412548708267064942
22854114 111 18343015597274329544
23402539 116 18040708216738778391
23402655 69 18340763759196432853
23557571 272 18189069723195673915
23559900 14 18040999514348139874
2748010 2 18260559900266207811
296302 2 17313105288803441293
3060560 45 17917714604183092764
3286 77 18190738635342937879
449060 62 18409452491986789668
5104073 3 18334859377491834193
69090 78 18335134281063235395
7364860 26 18336262328205962322
77492 1 16271930393691048683
8030462 33 16773802450451456587
81539 233 18334298690827954070
8272917 22 17631462176625131839

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.24
1.71
1.06
4.08
0.36
-0.06
-1.95
-0.25
-1.39
-0.11
-0.25
0.15
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.178

> <PUBCHEM_SHAPE_VOLUME>
169.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$