6830514
  -OEChem-06201306243D

 42 44  0     0  0  0  0  0  0999 V2000
    0.3901   -1.9430   -0.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2441    2.4602    0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    2.3286    0.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183    2.3611   -0.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -1.9714   -0.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334    0.8744    0.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    0.2998    0.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631   -0.9636   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    0.2801   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    0.0421   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -3.3705   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -1.4388   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393   -1.0764   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843    1.4478    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744    1.3423    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0958    0.0936   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324   -4.1039    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    1.1081    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881    0.4137    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623    3.6964    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7902    1.0750   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -0.8895    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0126    0.4051   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785   -1.5593    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067   -0.9121    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562   -3.4860   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248   -3.8110   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8357   -2.0282   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    2.3717    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1806    0.0332   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -4.0158    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -3.6998    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -5.1670    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581   -0.6834   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254    4.4776    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318    3.9521   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023    3.6999    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -1.4154    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000    0.8969   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -2.5819    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0588   -1.4330    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5968    2.6392   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  2  0  0  0  0
  4 21  1  0  0  0  0
  4 42  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 18  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6830514

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.36
11 0.3
12 0.63
13 -0.15
14 -0.15
15 0.08
16 -0.15
18 0.54
19 0.09
2 -0.36
20 0.28
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 -0.15
28 0.15
29 0.15
3 -0.57
30 0.15
34 0.37
38 0.15
39 0.15
4 -0.53
40 0.15
41 0.15
42 0.45
5 -0.48
6 -0.51
7 -0.37
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 acceptor
1 7 donor
5 5 8 9 10 12 rings
6 19 21 22 23 24 25 rings
6 8 9 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_CONFORMER_ID>
006839B200000001

> <PUBCHEM_MMFF94_ENERGY>
89.1242

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.77

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17835239322546815103
10595046 47 18264208187574623132
10616163 171 18339643472564302878
11405975 8 18338794619480119216
11796584 16 18343024389700281446
12107183 9 18192143803067001338
12236239 1 18333450932997886544
12293681 160 17631167498935155009
12390115 104 18200606808733218905
12788726 201 17774444871750652224
13073987 5 18409447011845857992
13135754 10 16516834600160851211
13167823 11 18335980956434826722
13785724 45 17617656562577737802
14251757 5 18413672421840706769
14790565 3 18337674096724780809
15042514 8 18192997235013304371
15183329 4 18411418384581090556
15196674 1 18338796831689184102
15250474 111 18335688486426890682
15927050 60 18411418376350774503
17492 89 18048596211772418810
17844677 252 18337116773220799652
19141452 34 18407758131968152820
19611394 137 18042421252451781281
20286276 3 18265900344396168040
21065198 57 18340203115255385896
21267235 1 18411141368012541707
21279426 13 18127697032426163430
21421861 104 17896590684091165242
21703447 108 17697297878573354618
23402539 116 18201712938420353341
23559900 14 18271517719264351480
3004659 81 18409167697917951670
335352 9 18339922624005261566
350125 39 18412262822960444985
3680242 22 18263077713591414362
4073 2 18115590486825248474
4214541 1 18411417332261173604
44062 13 18343021142077518030
469060 322 13479415045395844491
5104073 3 18338229479404490448
559249 180 18341046337605282858
56616090 46 18340209591802330975
59755656 520 18408316679965256751
6328613 192 18408326592602550460
633830 44 17530683242836016072
7226269 152 17917992737390676953
9709674 26 18120652698067292282
9981440 41 18336835174364881563

> <PUBCHEM_SHAPE_MULTIPOLES>
476.07
14.44
3.84
0.72
12.68
1.39
-0.01
-5.5
0.32
-5.14
-0.41
0.14
0.12
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.288

> <PUBCHEM_SHAPE_VOLUME>
257.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$