45885711
  -OEChem-05072403443D

 32 33  0     0  0  0  0  0  0999 V2000
    0.9724    2.3964   -0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -2.3199   -1.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    0.3686    0.1506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   -3.5178   -0.0258 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   -0.7412    0.3269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -0.2529    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    0.6980    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143   -1.6519    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481    0.0953    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    1.9970   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    1.3944    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672    2.3452   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142    1.2059   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   -2.5077   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    0.5655   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    1.3007   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    0.6529   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639   -0.6913    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   -1.3372    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -1.6443    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -2.1617    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138   -0.6337    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    2.7910   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -0.5927    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1847    1.6653    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    3.3560   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711    2.3490   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6465    1.1941   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -3.6609    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -4.1632   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075   -1.2165    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -2.3855    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45885711

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
37
12
30
28
15
21
33
16
44
36
40
46
31
26
27
9
41
17
32
29
11
49
47
13
48
10
5
43
35
23
6
19
39
34
38
22
18
8
7
24
20
42
2
14
3
25
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.54
14 0.57
15 0.4
16 -0.15
17 -0.15
18 -0.15
19 0.16
2 -0.57
22 0.15
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.55
30 0.37
31 0.15
32 0.15
4 -0.8
5 -0.62
6 -0.14
7 0.12
8 0.2
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 5 15 16 17 18 19 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02BC290F00000001

> <PUBCHEM_MMFF94_ENERGY>
54.4726

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17132114628521698696
10616163 171 18338521936322835094
11014199 57 17833554874674354790
11370993 70 18340484469830437970
11578080 2 17487609960379738233
12035759 4 18196625498704164135
12346177 29 18131062766330920119
12500047 106 18412821387124613632
12553582 1 18193559097648610954
12592029 89 18265621983402746171
12715332 25 18343303673895303521
13004483 165 17841137068120318863
138480 1 17401487044063897355
14081887 123 18199736089781134256
14178342 30 18193540371838984256
14965852 173 18339642355598024992
15006816 218 18195811756266052727
15042514 8 18336554931891206467
15196674 1 18335423443508926296
15375358 24 18201440246767404708
15415430 112 18410582816094770292
16752209 62 18339628006333926163
17859628 97 18263079933530291482
20442098 301 18411134783764113666
21267235 1 18262248745783862976
21478907 32 18123467452330092335
23402539 116 18342731902174456685
23558518 356 17971755733732178696
23559900 14 18342736330428241656
23622692 118 18127966623159878670
23728640 28 18412263960610112651
34934 24 18334010584279333072
4214541 1 18335140864847381496
5104073 3 18335141985891946880
532947 4 18053666867362953967
5364581 5 18054489564818680568
559249 180 18189330178660194058
58051976 100 18261398861797388356
5924683 9 18129932502806110334
6138700 20 18049726213362538014
69090 78 18409728439467100057
81228 2 18050833709866656961
90525 40 18409730629889864979
9709674 26 18411987948742001718

> <PUBCHEM_SHAPE_MULTIPOLES>
364.33
8.72
3.13
0.79
7.25
1.99
0.1
-1.78
-0.58
-2.14
0.6
-0.29
0.3
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.712

> <PUBCHEM_SHAPE_VOLUME>
198.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$