75628
  -OEChem-10101914413D

 65 67  0     0  0  0  0  0  0999 V2000
    0.0023    0.0007   -0.1253 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -1.3336    0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    0.1526    0.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    1.1845    0.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    0.0005   -1.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678   -6.5393   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336    4.5395   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4030    1.9977   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234   -5.1634    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    3.3803    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389    1.7826    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -7.0146   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -6.6737    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874    4.7045   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    5.8602    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7738    2.3057   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2417    0.8116    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -4.0840   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    3.3581   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025    0.7250   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -4.9557    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875    2.3178    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057    2.6390    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928   -2.5961    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987    1.2167    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    1.3805    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -2.7969   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    2.2734   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    0.5240   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -3.6686    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275    1.2331    1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360    2.4380    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -7.2419    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441    4.3675    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7097    2.8728    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -6.9459   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -8.0594   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -6.4184   -2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134   -6.0638   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489   -7.7150    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883   -6.3597    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418    3.7798   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330    5.5027   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524    4.9586   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    6.1601   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    6.6700    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174    5.7672    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2011    3.1614   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8382    2.5513   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5761    1.4547   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0623   -0.0988   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3107    1.0421    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0058    0.5923    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -4.2232   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    4.1752   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545    0.0458   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618   -5.7852    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3447    2.3186    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855    3.4679    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -1.9904   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    2.3019   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.3115   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -3.5110    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    0.4075    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    3.1083    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 35  1  0  0  0  0
  9 18  2  0  0  0  0
  9 21  1  0  0  0  0
 10 19  2  0  0  0  0
 10 22  1  0  0  0  0
 11 20  2  0  0  0  0
 11 23  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 27  1  0  0  0  0
 18 54  1  0  0  0  0
 19 28  1  0  0  0  0
 19 55  1  0  0  0  0
 20 29  1  0  0  0  0
 20 56  1  0  0  0  0
 21 30  2  0  0  0  0
 21 57  1  0  0  0  0
 22 31  2  0  0  0  0
 22 58  1  0  0  0  0
 23 32  2  0  0  0  0
 23 59  1  0  0  0  0
 24 27  2  0  0  0  0
 24 30  1  0  0  0  0
 25 28  2  0  0  0  0
 25 31  1  0  0  0  0
 26 29  2  0  0  0  0
 26 32  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75628

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
13
15
8
6
3
10
7
5
11
2
12
9
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.51
10 -0.14
11 -0.14
18 -0.15
19 -0.15
2 -0.35
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.08
25 0.08
26 0.08
27 -0.15
28 -0.15
29 -0.15
3 -0.35
30 -0.15
31 -0.15
32 -0.15
4 -0.35
5 -0.7
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.14
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
7 0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
3 6 12 13 hydrophobe
3 7 14 15 hydrophobe
3 8 16 17 hydrophobe
6 10 19 22 25 28 31 rings
6 11 20 23 26 29 32 rings
6 9 18 21 24 27 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
0001276C00000001

> <PUBCHEM_MMFF94_ENERGY>
83.9117

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 18343013386047375711
10290309 65 18265911321963253418
10319688 45 17042326039185495907
10411042 1 17618502082571081387
11056379 131 17761501687578470348
11062273 23 17906177604492198528
11386260 185 17688568495854354197
11763715 3 16821381956633730996
12522641 68 18264487458943421956
12758862 56 17543357051856478873
12788726 201 17908408509163562854
13248334 5 18266741281369620506
13540713 5 17681257078769175104
13757389 114 17763192735950501311
14190465 44 17981025716403914080
14394314 77 17618793452788140011
15198563 99 17187289505004067092
15400415 2 18338515360601966953
15705408 1 18050567348204615478
15979999 66 17834387921918894252
15980000 95 17618227208710821268
16087824 20 17833270101727568667
19315958 150 18336554846756829881
19319366 153 18271517659240278133
20505436 4 17895750841807105824
21796203 349 17404624015953373131
22311459 1 18266458715719240466
23559900 14 18120931699612169993
23729398 52 18193572077197892054
23929065 36 17475219675853817504
24771750 20 18335151881591158806
255183 451 17838327485509754839
3103668 31 17688873463948264719
3388396 114 17618539513717755238
3627633 1 17185877735888759156
4017518 198 18411699890297727558
4058900 60 18412555309690704849
4409770 3 17904481058356591859
504843 32 18192147320260244109
6058803 2 17610610192366977448
6673363 416 17548430202829729502
6697151 62 17686315600907618061
6700243 42 17043776806509445620
6898599 12 17975417137523459188
77188 2 17762055445536571416
9981440 41 18337109076829108633

> <PUBCHEM_SHAPE_MULTIPOLES>
638.92
12.77
12.74
1.2
20.95
25.1
-0.32
-25.14
-1.96
-20.89
-1.96
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1333.692

> <PUBCHEM_SHAPE_VOLUME>
365.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$