4549513
  -OEChem-04192410083D

 42 45  0     0  0  0  0  0  0999 V2000
   -0.1460   -0.1555    2.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.7330   -1.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    1.1592    0.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857    0.1095    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -0.9566   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    0.7541   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -0.5514   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -2.2260   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090    0.1646    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    2.4344    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    1.7023   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    0.6016    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    3.3241    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578    2.9342   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -2.4551   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992   -3.2302    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    0.9620   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.6170    1.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098   -3.6881   -1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -4.4632    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    1.3670   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -4.6919   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    1.0218    1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    1.3968    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    2.1364   -2.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494   -1.1441   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    2.6716    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063    1.4247   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031    4.3254    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993    3.6709   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -1.6853   -1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -3.0681    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424    0.9515   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832    0.3298    3.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -3.8665   -1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -5.2449    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -5.6519   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    1.0447    2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360    1.7005    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    1.3173   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775    3.0384   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217    2.3927   -3.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 23  2  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4549513

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
11
3
12
14
22
10
15
18
9
16
21
20
4
19
6
5
23
1
8
24
7
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 -0.18
11 -0.11
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 0.33
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.24
5 -0.05
6 -0.2
7 -0.15
8 0.05
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
5 3 4 5 6 7 rings
6 12 17 18 21 23 24 rings
6 3 6 10 11 13 14 rings
6 8 15 16 19 20 22 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00456B8900000002

> <PUBCHEM_MMFF94_ENERGY>
87.9086

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.623

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 16692521087628082219
11049842 53 18410572847749989312
11370993 70 18271229561249624792
11477941 20 17325799331410399380
11578080 2 12630877743948418511
11640471 11 17822565101156380976
12156800 1 12441738817783848782
12160290 23 18057605575569039443
12173636 292 18339068371931792205
12422481 6 17257050833331927618
12539773 59 17534074239316506444
12553582 1 17473260358896520706
12714826 92 17838908383883566490
12788726 201 17899415573600791562
13149001 5 17258734602403947183
133893 2 17981325582413845481
13681431 1 17622727509813981227
14022347 108 17763728193844660611
14181834 199 17625245421585233771
14251757 5 18121790683658372876
14713325 29 18120117192812227254
14955137 171 16764530063126076275
15163728 17 18336840696844128181
15439362 3 18050001099985783332
15463212 79 18190744331091979876
16752209 62 18267286811094120295
17980427 23 16621771685141814693
1813 80 17187011332667705010
18785283 64 18046919177582827585
20567600 347 18271226254030062927
20600515 1 17552352598137204883
20642791 239 17618249224539386822
20691752 17 17183332925301996899
21304303 64 17327762603488098750
21330990 113 18053410909092858611
21756936 100 17459207324988956636
22907989 373 18192716875804398926
23366157 5 18048591517762995671
23419403 2 17324696168758844393
23557571 272 17912075363600255312
23559900 14 17764008179169021277
23598288 3 18042402615586103810
5081480 168 17402033510243859541
81228 2 17624113298387252691
9981440 41 18339625777261458065

> <PUBCHEM_SHAPE_MULTIPOLES>
497.77
6.44
5.63
1.88
1.58
8.03
-0.15
-8.93
2.39
-0.63
0.98
1.76
-0.76
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1115.059

> <PUBCHEM_SHAPE_VOLUME>
264.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$