3163405
  -OEChem-04242411173D

 43 45  0     0  0  0  0  0  0999 V2000
   -4.0369   -0.9539   -0.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    1.3455    2.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -0.3921   -0.0691 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    0.2255    1.7121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954    0.7218   -0.8781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -2.7492    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -1.2678   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127   -2.9160    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -3.1731   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035   -3.6516    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    1.0169   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    1.7443   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    1.0961    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178    1.6399   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678    3.1312   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015   -0.1902    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    0.0759   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521    0.8973    1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585    3.0268   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    3.7724   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186   -0.8464    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -0.3270   -1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -1.2431   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -0.9833   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -2.3771    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064   -3.9709    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -2.5360    2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -2.6321   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -2.9854   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -4.2424   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384   -3.3746    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408   -4.7042    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973   -3.5710   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689   -0.7941    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735    1.1475   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411    3.7231   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    0.0495    2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044    3.5279   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    4.8524   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897   -1.0498    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311   -0.1338   -2.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168   -1.7536   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868   -1.2927   -2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 34  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3163405

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
11 0.12
12 0.09
13 0.36
14 -0.15
15 -0.15
16 0.12
17 0.18
18 0.63
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.55
34 0.37
35 0.15
36 0.15
37 0.37
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.63
6 0.06
7 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
4 6 8 9 10 hydrophobe
6 11 12 14 15 19 20 rings
6 16 17 21 22 23 24 rings
6 4 5 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0030450D00000001

> <PUBCHEM_MMFF94_ENERGY>
82.31

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18052821351626887861
11370993 70 18050004389961984804
11582403 64 15899170598462218712
11796584 16 18196373607636521150
12236239 1 17387138559203027956
12363563 72 18267024040637083119
12403259 327 15695767772427546411
12553582 1 18262802994323634979
12714826 92 18272378572217218702
12788726 201 18261122875767639923
13402501 40 18130509656248151751
13785724 45 18050302641540811491
138480 1 16248280663187514047
14022347 108 18189041153199457923
14251757 5 18335994102881151750
14866123 147 18411141308268225539
15042514 8 18408610253743390679
15463212 79 17968659307209242464
15927050 60 17837770033399309077
16752209 62 18261096453651093885
1813 80 18194973069644291451
19784866 135 18409450297437771723
21452121 199 18192991749574806148
22849339 104 18339375049576129710
23557571 272 18339914996154484528
23559900 14 18200028414324872734
23598288 3 18041859340951737481
3027735 51 18270400478016988591
3380486 145 17345171475859462708
484985 159 17558576637172955526
4921388 177 18340774723868215668
508706 21 18269845237076397950
563151 74 16413775223568274329
574716 61 17313395555784013782
59755656 215 18340759335590958951
602551 16 18339074896287541608
70634741 139 18270415910551895430
81228 2 18339909528892978161
9709674 26 18343291587514727012

> <PUBCHEM_SHAPE_MULTIPOLES>
467.23
8.29
4.51
1.53
8.19
0.56
-0.57
4.41
2.05
-7.34
0.41
1.33
0.06
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1014.37

> <PUBCHEM_SHAPE_VOLUME>
253.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$