18513270
  -OEChem-05042406443D

 44 47  0     0  0  0  0  0  0999 V2000
    0.8805    0.4903   -1.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548    1.6568   -0.2375 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -0.1294    0.2015 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9877    0.4043   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -0.5263    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    1.5177    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478    0.1745    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815    0.1597   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -0.5450    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091   -1.9417    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598    2.8934   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620    2.7072    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    0.9186    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939    4.0112   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899    3.9023    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -2.6506    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   -2.6078   -1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -0.8299   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904    1.3137    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512    1.6560    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -0.4797   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569   -4.0253    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -3.9827   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3188    0.6043   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -4.6915    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998   -0.2495    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -1.6249    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602   -0.3916    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    2.9202   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    2.6407    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    4.9932   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    4.8197    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -2.1481    2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565   -2.0774   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324   -1.6607   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    2.1583    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329    1.9621    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    1.0462    2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    2.5755    2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484   -1.0400   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967   -4.5772    2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -4.5016   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.8961   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -5.7620    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 30  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 22  1  0  0  0  0
 16 33  1  0  0  0  0
 17 23  2  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 24  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  2  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
18513270

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 0.05
11 -0.18
12 -0.11
13 0.22
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.21
19 -0.15
2 0.33
20 0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.15
29 0.15
3 -0.21
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.24
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.05
6 -0.2
7 -0.15
8 0.59
9 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
5 2 4 5 6 7 rings
6 10 16 17 22 23 25 rings
6 2 6 11 12 14 15 rings
6 3 13 18 19 21 24 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>
2

> <PUBCHEM_CONFORMER_ID>
011A7D7600000007

> <PUBCHEM_MMFF94_ENERGY>
77.7328

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18335130974107781811
10050765 1 17473544652068622957
10319926 262 18340189857550836146
10366900 7 18272359919353639172
10411042 1 17905610252277075346
1100329 8 18192149524232204731
11014199 57 18049727613684744240
11370993 144 17630910341926253514
12156800 1 15653590286967921690
12160290 23 18189030110363961271
12173636 292 18337948978752664612
12553582 1 17689731069684921022
12788726 201 18264473130874493643
13004483 165 18053925523052047519
13140716 1 18120658195329629249
133893 2 17323769203337258159
13540713 4 17321562475422904621
138480 1 16897364214102636259
14081887 123 18267009730137998618
14178342 30 18334849554854317090
14251757 5 18340218427156836908
14466204 15 17618215110125428802
14844126 61 18263076776824203346
15042514 8 18264778821119327659
15230672 131 18192159188400167038
17980427 26 17836072382264787325
18785283 64 17615691730617877379
20028762 73 18342748442610270111
20101258 96 18049734202175126000
20600515 1 18055090992977319659
21033648 29 18342168921660782224
21120745 212 18048896365567012588
21421861 104 17184486845723191131
21796203 349 17107094391076072130
23366157 5 17324089139698442951
283562 15 18412539878431723185
3091708 16 9055041728975686195
3187 122 17619874667824002864
3298306 158 17980767034612421110
4058900 60 17979933604788179632
5265222 85 18120676655684961798
6442390 28 18266180539045616337
6700243 42 17695108678720282340
7364860 26 17475512772990093565
7399639 24 17626088013076313168
7808743 9 18409167723482767636
81228 2 18267291209367393747
84936 182 17764870191235953849
9981440 41 18192150395799667745

> <PUBCHEM_SHAPE_MULTIPOLES>
498.66
7.7
6
1.22
12.31
3.2
-0.13
-3.88
-0.53
-8.16
-0.17
0.4
0.39
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1108.881

> <PUBCHEM_SHAPE_VOLUME>
265.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$