3034893
 OpenBabel05082101313D

 41 42  0  0  1  0  0  0  0  0999 V2000
   -4.5344   -0.4213    0.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   -1.8922    0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967   -1.0127   -0.9333 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141   -1.5798   -0.3746 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5429    0.0074    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -1.0436   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    1.1746    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    0.7439    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593   -0.5012   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -2.7326    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -1.4459   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708    1.7876    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    0.2549   -0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553    0.4003    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949    1.3843   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244    1.6657    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    2.6496   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    2.7904    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -0.7545    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4782   -1.4749    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -1.9656   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471    0.3236    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -0.4804    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717    1.7352    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    1.8863   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -0.7701   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445   -2.4080    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -3.5363    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   -3.1616    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -2.2527   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    1.4127    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704    2.1230    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    2.6527   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -1.6769   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    1.3178   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989    1.8099    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    3.5285   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952    3.7763    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594   -1.8817    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3497   -2.2598   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4837   -1.0568    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3034893

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
68
64
8
16
69
65
67
19
66
18
58
25
72
37
27
63
71
61
20
36
62
50
24
55
41
52
3
21
23
35
39
29
51
2
70
59
54
40
38
5
32
9
47
6
43
26
53
7
57
17
30
49
31
15
46
33
42
10
22
14
4
48
11
34
13
28
60
12
44
45

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
11 -0.05
12 0.14
13 0.1
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.63
2 -0.57
20 0.28
26 0.15
3 -0.6
30 0.15
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
4 0.28
5 0.14
6 -0.28
7 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
6 13 14 15 16 17 18 rings
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
002E4F0D00000044

>  <PUBCHEM_MMFF94_ENERGY>
70.0634

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261403247359963314
10498660 4 18335979775050133068
10608611 8 18340765919259007948
10616163 171 18411983529252042774
10906281 52 18338537299837350453
1100329 8 18050005798473867631
11578080 2 17241872216954547876
11796584 16 17022901311461876211
12011746 2 18341611551085330829
12623949 98 17702965689559396183
12633257 1 18054233124403880353
12916754 54 18339644421487863418
13004483 165 18410001118741412351
13140716 1 17979629366605651560
13224815 77 18408319965193303172
13544653 18 18333737939902971979
14223421 5 18338233761059661396
14289901 80 18260274014516041048
14341114 176 18411707585945263618
14787075 74 17970347224686900818
14790565 3 17977952615457906972
15196674 1 18412263900216605344
15375462 6 18410573976915022414
15927050 60 17042334306976961492
17492 89 18337952264571996570
1813 80 17530970189348029821
192875 21 12252175273487041990
20261772 1 18130786801813204455
20510252 161 18341050727130262513
20681677 274 18262795151644800242
20681677 76 18337102359205033508
21267235 1 18412833469258039830
21501502 16 18339641118747553572
21652331 79 18341611538042160228
221490 88 18340208467185524290
23557571 272 18411710863095013892
23558518 356 18261963925128141201
23559900 14 18124029023023771478
2871803 45 18335135384310511931
312423 11 18335704875879082670
3286 77 18261672554763110334
350125 39 18412545380052480478
4409770 3 16599552707207491756
5104073 3 18341328877659816392
5283173 99 18115576046997824837
59554788 248 17703219603424233574
7097593 13 17539118463884536274
9709674 26 18054508002358439943

>  <PUBCHEM_SHAPE_MULTIPOLES>
394.87
9.49
2.92
0.87
1.7
0.64
0.05
-2.3
-1.97
-0.05
-0.13
-0.12
-0.07
0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
829.642

>  <PUBCHEM_SHAPE_VOLUME>
221.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
