2776492
 OpenBabel05082101313D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.6833   -0.8021   -1.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    0.7347    0.5707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -0.2613   -0.3215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943    0.0039    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    1.4616   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683   -0.9757    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487    0.4714   -1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    0.4520    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885   -1.1914   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -0.8506    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    1.4597    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -1.1340    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    1.1762   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670   -0.1208    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191   -0.4236   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    0.7241    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -0.5189    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    1.9688   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760    2.2384   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483   -1.7577    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -1.4663    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    1.0357   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176   -0.2286   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854   -1.6996   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -1.9526   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0991   -0.6527   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -1.6699    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    2.4825   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   -2.1492    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    1.9745   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384    0.4448    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288   -1.2415    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831   -0.1387   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 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
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2776492

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 0.42
2 -0.84
27 0.15
28 0.15
29 0.15
3 -0.81
30 0.15
33 0.4
4 0.37
5 0.37
6 0.27
7 0.27
8 0.1
9 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 cation
1 3 cation
6 2 3 4 5 6 7 rings
6 8 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
002A5DAC00000003

>  <PUBCHEM_MMFF94_ENERGY>
50.0635

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 13912328996609394054
11089746 13 12829482679940525190
11543360 7 16226059915579160042
11806522 49 18342735239115683920
12032990 46 18342462521698531088
124424 183 17240761766234764648
12500047 106 15502376755075983754
12670546 177 18261122893517241486
13288520 33 17489874812778181774
13581323 91 16200150993369795192
13675066 3 8214137478136143780
13705890 14 18059855056659313612
14576447 43 18411410726591247726
14911166 2 18259988175884290474
14943859 89 13840263680562996841
14993402 34 18409450284658410122
15375462 189 14620793765269981606
15775835 57 12685085990928101187
16945 1 18259990370475487480
18186145 218 18187083970345470872
18534176 82 16877950451045109073
18915474 69 18059003024999410871
19026448 5 16487260963178549048
19422 9 17632866346914553449
19784866 240 17988927790523492207
200 152 18343016705375768529
20201158 50 18186515510228440763
20279233 1 18040712597436660984
20361792 2 17346587604266381361
20645476 183 14779545716654103947
20645477 70 18341609351893250780
20671657 53 18413106147793536136
20871999 31 17676758804436274429
21501502 16 17751348495836903889
21637258 2 17346023567965776839
21713013 43 18336251444990787279
221490 88 18190466154090996538
22646028 28 17918273164342340007
23402539 116 17385713665010139741
23402655 69 18042113276714334013
23559900 14 17095240320325516128
2748010 2 17827652657337217848
2871803 45 18261666047650020159
296302 2 13551472566107538706
3286 77 17703788154104932504
4028521 119 16443052894712611399
42 15 15626229008877307230
465052 167 17559391573474545943
57812782 119 18187641427098933064

>  <PUBCHEM_SHAPE_MULTIPOLES>
292.86
8.39
1.42
1.16
1.83
0.24
-0.1
-2.69
-3.52
-0.12
-0.03
-0.5
-0.16
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.849

>  <PUBCHEM_SHAPE_VOLUME>
169.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
