10636929
  -OEChem-09042103413D

 35 37  0     1  0  0  0  0  0999 V2000
    0.1489   -0.3775   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024   -2.4167    0.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    3.5127   -0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206   -1.9318    0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0933   -0.9279   -0.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973    0.7051    0.3902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4178    1.9654   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    0.2689    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    1.2387   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -0.0674    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278    2.3529   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707   -1.1371    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    1.4811    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    0.1727    1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -0.0369   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -0.8974    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    0.4089    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846   -0.2301    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795   -0.4396   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -0.5361   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519   -3.1077   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896    0.8994    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    2.7913   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    1.8189   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    2.4891   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720    0.4076    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275    0.0204   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979    0.6056    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9163   -0.3033    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656   -0.6776   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256   -1.5774    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -2.5914   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -4.1106   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -3.2004   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2777   -1.0985   -1.0947 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 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10636929

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
2
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.08
11 0.42
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
35 0.45
4 -0.53
5 -0.53
6 0.42
7 0.06
8 -0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
18

> <PUBCHEM_CONFORMER_ID>
00A24E8100000001

> <PUBCHEM_MMFF94_ENERGY>
69.7397

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.633

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410011061569213796
11471102 20 18335702783818578736
11796584 16 16298381349189004890
12107183 9 17553498976848801643
12236239 1 17917433155260944017
12363563 72 18188496765609588050
12553582 1 18411422773984776726
12596602 18 17275384334978906291
12895836 83 12246247914082014674
13134695 92 18335417989017050676
13140716 1 18121779693037684784
13464513 79 18342460331318217550
13533116 47 18341334513258229937
13544653 18 18261395515986170708
13836976 161 18337112375115954892
13862211 1 18337107874528772818
14251717 144 18410854386570960620
14386348 63 17676489458357478099
14790565 3 18048324637175724332
14844126 61 16389302941987289002
14848160 33 18261390018533747843
14863182 85 18411145727473081846
15196674 1 18409165476544614528
15375462 189 17988922262594588099
15635459 17 18260268533900738891
15848702 151 18409451375859496305
16719943 64 14736774250351815471
17138139 8 17269167838223011975
17357779 13 18041549287247055957
17818456 19 17558004852788116769
1813 80 18270694077327322700
18222031 100 18412262822459187610
200 152 18342453751396535129
20028762 73 18202559579691338630
20645477 70 18261388992178813333
20739085 24 18410303492902462800
21197605 99 17976832200720329747
21267235 1 18411705365821919230
21285901 2 17967244283041585685
21641784 216 17895774906498231844
221357 26 18187635908799453861
221490 88 18117282664541472051
2255824 54 18340210807362601420
23402539 116 18337387124226789738
23557571 272 16950274105575116381
23559900 14 18335698403595404913
2748010 2 18193550069843730196
2871803 45 18186800249359184282
3060560 45 18339928216079100156
33824 294 18409445908060283922
46194498 28 17676485107439725733
465052 167 18410296925438492351
474 4 18195809797792822273
5104073 3 18267013973734635504
602551 16 15338827724891402743
6443956 14 18408605833626483516
8272917 22 18411423929531374549
9709674 26 18336835203786619619

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
9.94
2.77
0.98
9.23
0.18
-0.04
-3.9
-0.85
-3.38
0.69
0.89
-0.14
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
886.701

> <PUBCHEM_SHAPE_VOLUME>
216.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$