12306850
  -OEChem-05112407193D

 43 46  0     1  0  0  0  0  0999 V2000
    1.0163   -1.3469   -1.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    2.3954   -0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    0.3209    1.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    1.4779   -1.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706   -2.8562    0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493   -0.2636    1.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509   -0.2422   -0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684    2.0744    1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -0.5963   -0.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4406   -0.8844   -0.1897 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3280    0.3591    0.2183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5561   -2.0345   -0.8658 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9536    1.6620   -0.6734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1497    0.4546   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -2.1088    0.7211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5811    1.6113   -0.7120 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8148   -2.9361    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160    0.0398    0.6587 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5464    0.5890    1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    0.0740    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -2.3681   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823    2.9830   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044    1.5960    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -2.2457   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690    0.6486   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640    0.2093   -2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -1.8587    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    1.3247    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -3.2179    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -3.8649   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986   -0.4160    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734    1.5925    2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -0.1171    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286   -2.4185    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601   -1.6348   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658   -3.3516   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861   -0.5810   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    3.2557    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695    2.9476   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    3.7974   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    2.1907   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -3.0700   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947   -0.0252    2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 37  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  4 41  1  0  0  0  0
  5 15  1  0  0  0  0
  5 42  1  0  0  0  0
  6 18  1  0  0  0  0
  6 43  1  0  0  0  0
  7 20  2  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 23  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12306850

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 0.28
11 0.05
13 0.28
15 0.28
16 0.28
18 0.34
19 0.26
2 -0.43
20 0.67
23 0.66
3 -0.41
37 0.4
4 -0.68
41 0.4
42 0.4
43 0.4
5 -0.68
6 -0.68
7 -0.57
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
4 3 11 19 20 rings
5 9 10 12 15 17 rings
6 2 9 14 16 18 23 rings
6 9 10 11 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
00BBC9A200000001

> <PUBCHEM_MMFF94_ENERGY>
179.3034

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.935

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18059568036383997171
10948715 1 18130227034430620849
10967382 1 18193833734815664959
11578080 2 16268032736571693432
12011746 2 18263085418366675333
12423570 1 18260546680135285629
12788726 201 17983024637343400921
13140716 1 17974844283074370226
13172582 1 18335130982264517072
13544592 271 16248253196618481026
14142880 1 18055601075824964472
14178342 30 18340468020153096074
144361 1 17678155286697169764
14617773 55 18126850631979847549
14790565 3 18265913366801339620
14817 1 17843381110890036754
15001771 113 17830734618373396782
15309172 13 18336544906651521321
15881359 60 17895743016112304693
16945 1 18264466456347271660
18981168 100 15553065400605152832
19591789 44 18123473773909847143
20510252 161 18197199558956855257
20511035 2 18046921372237392463
20600515 1 17398066893302788962
20739085 24 17690582791875265169
22112679 90 18054237789054874367
2334 1 17614273789962171758
23388829 49 18336816610830756695
23419403 2 17031340861467301367
23558518 356 18341329015035556513
23559900 14 17183064086320297708
2748010 2 17758388578632332717
427121 178 17987813907966948385
495365 180 17619892977718049293
5845 1 12181261025344139070
81228 2 18265881626511993243
90525 40 18261968413141871860

> <PUBCHEM_SHAPE_MULTIPOLES>
426.37
4.25
3.31
1.55
0.66
0.09
0.12
-0.15
0.33
-1.23
0.19
0.09
0.2
-0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
929.339

> <PUBCHEM_SHAPE_VOLUME>
227.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$