57415498
  -OEChem-04242422343D

 49 53  0     0  0  0  0  0  0999 V2000
    9.3201    0.4295    0.6822 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -1.5050   -0.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -3.3734   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -3.0907    0.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467   -0.5790    1.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634    2.3213    0.0625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -1.1604   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -2.0323   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384   -1.7549    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7145    0.4765    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925   -2.3329   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8488   -0.9145    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    0.2374   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -1.4922   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510    1.0534   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8921    1.3169    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -0.8613   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   -1.3209    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    0.0187   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022   -0.0897   -1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4113    1.7519    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5081    1.6919   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579   -3.8272    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206    0.8029   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5465    2.5622    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6432    2.5021   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1625    2.9372    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0217    0.2013    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896    2.1628   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1545    0.9973    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    2.8709   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   -2.9867   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -2.9904    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -0.5916    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8429   -1.3585    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584    0.7285   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    2.1329   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -0.9654   -2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -1.7854    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252    0.4000   -2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9435    1.4688    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    1.3616   -2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -4.9025    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9509    2.9010    2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1230    2.7942   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0464    3.5680    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0890   -0.8572    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    2.6732   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    3.9343   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 34  1  0  0  0  0
  3  8  2  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  2  0  0  0  0
  5 18  1  0  0  0  0
  5 19  2  0  0  0  0
  6 30  2  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 37  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 40  1  0  0  0  0
 21 25  1  0  0  0  0
 21 41  1  0  0  0  0
 22 26  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57415498

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
76
77
94
15
11
52
31
74
18
53
19
59
95
79
55
80
88
46
32
29
39
48
89
67
84
49
41
91
43
26
82
23
92
34
78
24
28
4
47
83
68
40
93
27
90
81
20
70
35
12
7
86
56
64
5
65
13
71
85
16
30
10
17
33
50
36
22
14
96
45
58
66
61
73
44
6
75
87
3
60
21
54
37
57
51
25
1
38
8
63
72
69
42
62
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.19
11 0.51
12 -0.15
13 -0.15
14 -0.14
15 -0.15
17 -0.15
18 0.16
19 0.31
2 -0.87
20 -0.15
21 -0.15
22 -0.15
23 0.47
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.62
30 0.5
31 0.16
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.62
6 -0.62
8 0.41
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 donor
1 5 acceptor
1 6 acceptor
3 2 3 8 cation
3 3 4 23 cation
6 16 21 22 25 26 27 rings
6 3 4 7 8 9 23 rings
6 5 14 17 18 19 20 rings
6 6 24 28 29 30 31 rings
6 7 9 10 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
3

> <PUBCHEM_CONFORMER_ID>
036C174A00000002

> <PUBCHEM_MMFF94_ENERGY>
110.8286

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.92

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17968098586607533417
10190108 129 17023180493199973442
10280341 67 18271231812024271184
10411042 1 17762337316611733279
10533779 1 18411689989507430721
10625338 131 18410851092890662680
10835480 77 18272091586649735398
10883706 163 18333730191571896309
10930396 42 16660646246625324941
11135609 187 18339361839322499385
11273773 42 18202278079439955557
11409948 8 18262250976185394513
11421887 103 18337380536027948805
11475781 23 18272661142764050758
11578821 258 18268145556379946040
12522641 68 18131347493310693655
12539765 74 17845096165279515823
12838862 33 18338222800050551053
12895837 130 18335707195003023923
13248334 5 18051976918023574543
13726171 33 18410579504548521739
14040222 383 18339076090288567403
14394314 77 18408605851244514325
14919807 6 18341630200608693574
15152005 290 18411417302497362335
15347591 1 18411138026238835467
15519825 34 16009327512459873937
15685185 35 18343869905584099777
1577012 14 18335133181098154506
15803439 3 16487253266428785975
16126227 98 18412268320471098209
16989713 51 17273128235903738079
1768 4 18341902862254886321
19053607 189 18271514321581262627
19302320 297 17967822660613200724
19315958 150 18411423868990330311
20105231 36 12468633908077782296
20691028 202 18339639053132489568
20982279 24 14274555338403738184
21033648 29 18334023769850492063
21298829 104 18410013221732587917
23522609 53 17387425743098098070
24771293 8 18410856534714524829
255183 451 10231746790957090522
2748736 6 18338794525349554141
2835820 25 14924496435373938941
3918712 181 18339077069742297993
393628 194 18342177752688548717
406291 66 9223228537871890873
4169191 19 18412261697716527725
4366758 26 17756717686938871108
474113 269 8213850446226399601
5104073 3 17967813855434378338
5470011 282 12319444507033361928
5718773 13 9007055760089477993
58083652 198 15140962915255685263
6327066 14 18411697669388322063
636775 72 18339642368382985984
636775 8 9223231871182802520
6698420 124 18199203801958006435
6712543 237 15357704063672172593
6898599 12 18272650182113610575
9896288 288 18116157842730528395
9980921 7 18186796990223007173

> <PUBCHEM_SHAPE_MULTIPOLES>
605.79
28.38
4.04
1.01
21.52
1.61
0.05
-32.76
-2.68
-4.57
-0.05
-0.56
-0.32
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1360.581

> <PUBCHEM_SHAPE_VOLUME>
319.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$