5074
  -OEChem-05012417203D

 59 63  0     0  0  0  0  0  0999 V2000
   -8.5532    0.2979   -1.0241 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093   -5.3664   -0.1250 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943    4.1888   -1.5338 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111   -1.4982   -0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    0.8524    1.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1313   -0.5510   -0.8392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6807    1.1556    0.7267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -0.5203    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    1.8395    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -0.7288    1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    1.7251    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    0.3145    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987    1.0131    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    0.0623    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2672    0.0121    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474    0.2136    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513   -1.4215    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263    1.1257   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864    1.0590    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8237   -0.7071   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559   -2.0011    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768    1.5624   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890   -2.1207   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    1.6822    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9791    0.3663   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017    2.0328    2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158   -3.3448    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829    2.6060   -1.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489   -3.4645   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8489    2.7259    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7129   -1.2701   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623   -4.0765   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.1878   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9906   -0.9519   -2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -0.7613   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -1.2647    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916    1.7192   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    2.8525    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -1.7637    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -0.6299    2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    1.9851    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    2.4883    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    0.8386   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305    2.0461    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    0.2364    2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805   -0.9899    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356   -1.4410    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    1.1175   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -1.6545   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522    1.3309    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    2.1323    2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6316    1.7257    3.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4534    3.0331    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -3.8216    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    2.9660   -2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -4.0345   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.1790    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1413   -2.0159   -2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6173   -1.4015   -2.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 34  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  6 31  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 47  1  0  0  0  0
 22 28  1  0  0  0  0
 22 48  1  0  0  0  0
 23 29  2  0  0  0  0
 23 49  1  0  0  0  0
 24 30  2  0  0  0  0
 24 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 32  2  0  0  0  0
 27 54  1  0  0  0  0
 28 33  2  0  0  0  0
 28 55  1  0  0  0  0
 29 32  1  0  0  0  0
 29 56  1  0  0  0  0
 30 33  1  0  0  0  0
 30 57  1  0  0  0  0
 31 34  2  0  0  0  0
 31 58  1  0  0  0  0
 34 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5074

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.24
10 0.14
11 0.14
12 -0.28
13 0.27
14 0.14
15 -0.06
16 -0.12
17 0.03
18 0.03
19 0.03
2 -0.19
20 0.62
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.65
26 0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.19
30 -0.15
31 -0.04
32 0.19
33 0.19
34 -0.05
4 -0.57
47 0.15
48 0.15
49 0.15
5 -0.81
50 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.23
7 -0.62
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 cation
5 1 6 25 31 34 rings
6 17 21 23 27 29 32 rings
6 18 22 24 28 30 33 rings
6 5 8 9 10 11 12 rings
6 6 7 16 19 20 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
000013D200000002

> <PUBCHEM_MMFF94_ENERGY>
92.7151

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.609

> <PUBCHEM_SHAPE_FINGERPRINT>
10462674 125 9218950462909679245
10554248 39 18334575716112992333
10595046 47 18202002127379692009
10675989 125 18260266326535813154
10721379 63 18267322966993708378
11135926 11 18336836385081675184
11181472 205 18411703150094152277
11475781 23 16805038528067132625
12342043 65 12750975298943608872
12522641 33 18340210791427651988
13150687 139 18269573774913022892
13540713 5 18057338201344774984
1361 4 18412543245686583479
14068700 675 18055639404804509218
14118638 360 18273217512838357625
14347332 77 17989199323173087025
15001296 14 18334289847311729819
15082195 135 18411697729380889593
15119646 104 18271803501861060275
15183329 4 17917993889137795681
15250474 111 18202841054646495015
15276724 80 18335420141291785253
15484559 13 18270685385242001796
15684393 108 18338792421169533863
1577012 14 18130792248744436937
16993427 108 17681826312159777610
20028762 73 17987794090672190895
20721686 124 18040430010955510258
20775438 99 18408603673643439018
21033648 29 15791731919112554513
21779490 71 17968093187222486941
23081809 10 18201441355269978601
23522609 53 17986697938120024777
249057 25 18130510717426476801
255183 451 18197503914221942582
3004659 81 18271811172783550546
3178227 256 10015594908475811716
34797466 226 17894344484708741397
3534868 343 18409738339768417068
4073 2 18260833751945136955
4149490 64 18186240653548829810
4197921 191 18343864420778343773
44249763 50 16081084918533159227
44880568 143 17822560626538911877
504579 68 18343868822582038197
5470011 282 18335412492429278015
57359948 33 18187636999119884093
6058803 2 18056780736281017960
6289498 60 11387190486214913959
9962374 69 18339921511577713522

> <PUBCHEM_SHAPE_MULTIPOLES>
668.19
23.3
4.65
1.81
41.43
3.86
-0.3
-2.85
-9.44
-14.59
-1.13
1.3
-0.58
-4.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1455.517

> <PUBCHEM_SHAPE_VOLUME>
369.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$