11686063
 OpenBabel05082101313D

 84 88  0  0  1  0  0  0  0  0999 V2000
    3.3460   -1.7780    0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    1.2958    0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    0.3589    1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -0.9691   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -4.2458   -0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    4.1160    0.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -2.3978    0.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047    2.0315   -0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -2.1575    2.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629    0.9629    1.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895   -2.0313   -2.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541    2.8382   -2.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807    1.8790    2.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059   -2.3732    2.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674   -0.7926    1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7622    1.3559   -0.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694    1.7429   -1.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7856   -0.9182    1.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -5.4469   -2.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    6.0352   -0.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.0807   -0.1361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8294    1.8385   -0.1796 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4801   -2.9392    1.0368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0062    2.1585    1.0733 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8287   -2.8814   -1.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0668    3.1452   -0.9601 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2598    1.7769    1.0030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0912   -1.5683    0.7968 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6456   -0.3787   -0.0180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6082    0.2848   -0.6333 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7620    2.1048    0.9865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5659   -1.8647    1.0726 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1676   -0.2174    0.0321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1095    0.0924   -0.4030 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0725   -3.4863    0.7837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2831    2.8939    0.7089 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5695    1.2590   -0.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3979   -0.5871    0.9339 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4220   -3.4744   -1.5819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7558    3.9170   -1.1837 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4757    2.4242   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212   -2.8257    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -4.3971   -2.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995    5.3000   -1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -1.1526   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069    1.0961   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -3.7747    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    2.7685    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -3.6667   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832    3.7600   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    2.1437    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -0.8776    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -0.0244   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705    0.6030   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.1723    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9421   -2.6303    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137   -0.7754   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243   -0.5307   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -4.1585    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137    3.1448    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6378    1.3575    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082    0.0995    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -2.6746   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    3.3692   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    3.5162   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411    2.0870   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   -3.3941    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336   -3.4605   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -3.8645   -3.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -4.8432   -2.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923    5.2341   -2.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546    5.8421   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -1.8139    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287    0.4148    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -1.3133   -2.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048    2.6996   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2136    2.1532    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -1.7024    3.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362   -0.7102    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5760    1.7384   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9276    1.2139   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9873   -1.5308    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761   -6.0248   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618    6.9116   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 29  1  0  0  0  0
  2 22  1  0  0  0  0
  2 30  1  0  0  0  0
  3 27  1  0  0  0  0
  3 29  1  0  0  0  0
  4 28  1  0  0  0  0
  4 30  1  0  0  0  0
  5 35  1  0  0  0  0
  5 39  1  0  0  0  0
  6 36  1  0  0  0  0
  6 40  1  0  0  0  0
  7 35  1  0  0  0  0
  7 42  1  0  0  0  0
  8 36  1  0  0  0  0
  8 41  1  0  0  0  0
  9 23  1  0  0  0  0
  9 73  1  0  0  0  0
 10 24  1  0  0  0  0
 10 74  1  0  0  0  0
 11 25  1  0  0  0  0
 11 75  1  0  0  0  0
 12 26  1  0  0  0  0
 12 76  1  0  0  0  0
 13 31  1  0  0  0  0
 13 77  1  0  0  0  0
 14 32  1  0  0  0  0
 14 78  1  0  0  0  0
 15 33  1  0  0  0  0
 15 79  1  0  0  0  0
 16 34  1  0  0  0  0
 16 80  1  0  0  0  0
 17 37  1  0  0  0  0
 17 81  1  0  0  0  0
 18 38  1  0  0  0  0
 18 82  1  0  0  0  0
 19 43  1  0  0  0  0
 19 83  1  0  0  0  0
 20 44  1  0  0  0  0
 20 84  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  6  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  6  0  0  0
 23 35  1  0  0  0  0
 23 47  1  1  0  0  0
 24 36  1  0  0  0  0
 24 48  1  1  0  0  0
 25 39  1  0  0  0  0
 25 49  1  1  0  0  0
 26 40  1  0  0  0  0
 26 50  1  1  0  0  0
 27 31  1  0  0  0  0
 27 41  1  0  0  0  0
 27 51  1  1  0  0  0
 28 32  1  0  0  0  0
 28 42  1  0  0  0  0
 28 52  1  1  0  0  0
 29 33  1  0  0  0  0
 29 53  1  6  0  0  0
 30 34  1  0  0  0  0
 30 54  1  6  0  0  0
 31 37  1  0  0  0  0
 31 55  1  6  0  0  0
 32 38  1  0  0  0  0
 32 56  1  6  0  0  0
 33 37  1  0  0  0  0
 33 57  1  6  0  0  0
 34 38  1  0  0  0  0
 34 58  1  6  0  0  0
 35 59  1  1  0  0  0
 36 60  1  1  0  0  0
 37 61  1  1  0  0  0
 38 62  1  1  0  0  0
 39 43  1  0  0  0  0
 39 63  1  6  0  0  0
 40 44  1  0  0  0  0
 40 64  1  6  0  0  0
 41 65  1  0  0  0  0
 41 66  1  0  0  0  0
 42 67  1  0  0  0  0
 42 68  1  0  0  0  0
 43 69  1  0  0  0  0
 43 70  1  0  0  0  0
 44 71  1  0  0  0  0
 44 72  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11686063

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.56
10 -0.68
11 -0.68
12 -0.68
13 -0.68
14 -0.68
15 -0.68
16 -0.68
17 -0.68
18 -0.68
19 -0.68
2 -0.56
20 -0.68
21 0.28
22 0.28
23 0.28
24 0.28
25 0.28
26 0.28
27 0.28
28 0.28
29 0.56
3 -0.56
30 0.56
31 0.28
32 0.28
33 0.28
34 0.28
35 0.56
36 0.56
37 0.28
38 0.28
39 0.28
4 -0.56
40 0.28
41 0.28
42 0.28
43 0.28
44 0.28
5 -0.56
6 -0.56
7 -0.56
73 0.4
74 0.4
75 0.4
76 0.4
77 0.4
78 0.4
79 0.4
8 -0.56
80 0.4
81 0.4
82 0.4
83 0.4
84 0.4
9 -0.68

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
36
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 12 donor
1 13 acceptor
1 13 donor
1 14 acceptor
1 14 donor
1 15 acceptor
1 15 donor
1 16 acceptor
1 16 donor
1 17 acceptor
1 17 donor
1 18 acceptor
1 18 donor
1 19 acceptor
1 19 donor
1 2 acceptor
1 20 acceptor
1 20 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
1 9 donor
6 3 27 29 31 33 37 rings
6 4 28 30 32 34 38 rings
6 5 21 23 25 35 39 rings
6 6 22 24 26 36 40 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
44

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
20

>  <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>
00B250AF00000002

>  <PUBCHEM_MMFF94_ENERGY>
142.2372

>  <PUBCHEM_FEATURE_SELFOVERLAP>
182.984

>  <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18336253587942422290
10675989 125 17756973520790849429
10838868 49 17897975101841394856
11513181 2 18202562904043154470
11828532 37 17170122688769408043
13402501 40 18410011061094466955
1361 2 18200582688160065623
14068700 686 18339643343356737492
14117953 113 18338241560525319653
14725015 67 18336542733656649754
14840074 17 18341335590508952969
15274700 242 17607777781493676320
15320467 1 18263076634905282521
15961568 22 18408327700503555103
15968369 26 17834943188661230420
16067689 134 16324841865602139509
20764821 26 18265891539285911247
20775438 99 17475202749202503157
21133410 32 16888985029204024470
21133410 90 17201365315038819515
22113638 7 18195244648852438404
25223398 141 18335127662814466588
394071 54 18270414823687649635
463206 1 18262237845051675937
50150288 127 16843613656625039937
5309563 4 18408321094938740957
550186 83 17969486281476573272
86090 222 18130522897742718438

>  <PUBCHEM_SHAPE_MULTIPOLES>
788.11
11.34
7.66
2.12
1.21
2.18
0.74
1.5
-4.44
0.93
5.14
-0.3
-1.52
3.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1653.875

>  <PUBCHEM_SHAPE_VOLUME>
434.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
