9803475
  -OEChem-05072422173D

 62 66  0     1  0  0  0  0  0999 V2000
    2.0636    2.5126    0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    1.3890   -1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6711    2.6039    0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -1.0260    0.4342 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2504    0.9473   -0.6594 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043    0.8309    0.8101 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    0.1385    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    0.2225    1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    0.2016   -1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    1.1966    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    1.1766   -1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    1.3333    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561   -0.6018    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -2.3782    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    1.8078   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    1.6275    1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481    1.5392   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -3.3840    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254   -2.8355   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6488    1.9340   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197    0.5777   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    2.2900    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -4.7424    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -4.1940   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -5.1473    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5935    0.3725    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808    2.0879    1.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4538   -0.1858   -1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595    1.1357    1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5696   -0.5901    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4326   -1.1376   -1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4886   -1.3394   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639    1.6371   -2.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -0.7552    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    0.5272    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -0.7789   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    0.4937   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241    1.0001    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972    2.2327    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241    2.2120   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    1.0238   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -0.9197    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229   -0.9398    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655    1.6966   -2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973    2.8678   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439    1.0974    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    2.5849    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861   -3.1226    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764   -2.1482   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    3.0544    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265   -5.4854    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -4.5103   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -6.2050    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7466    2.6753    2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -0.0891   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4765    0.9956    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4037   -0.7650    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3683   -1.7249   -2.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2496   -2.0815   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0185    2.7117   -2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752    1.1481   -3.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656    1.2136   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  1  0  0  0  0
  2 33  1  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 20  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 48  1  0  0  0  0
 19 24  2  0  0  0  0
 19 49  1  0  0  0  0
 21 26  1  0  0  0  0
 21 28  2  0  0  0  0
 22 27  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  2  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 31  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 32  1  0  0  0  0
 30 57  1  0  0  0  0
 31 32  2  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9803475

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
31
39
86
55
53
64
101
15
63
51
28
56
94
89
93
105
96
100
27
32
12
66
19
95
67
43
44
24
18
60
68
71
42
29
91
74
35
40
37
30
75
102
80
10
72
81
103
49
13
52
98
85
22
48
104
84
76
58
73
41
5
7
8
50
87
47
38
21
83
78
54
65
14
97
11
9
82
88
6
25
59
77
20
61
17
70
90
62
45
79
33
26
69
2
16
23
57
3
92
36
99
4
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.57
10 0.27
11 0.27
12 0.57
13 0.67
14 0.1
15 0.41
16 0.36
17 -0.14
18 -0.15
19 -0.15
2 -0.43
20 0.66
22 -0.15
23 -0.15
24 -0.15
25 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 0.28
4 -0.84
48 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.66
7 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 3 acceptor
1 4 cation
1 5 cation
5 4 6 7 12 13 rings
6 14 18 19 23 24 25 rings
6 17 21 22 26 27 29 rings
6 21 26 28 30 31 32 rings
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
009596D300000001

> <PUBCHEM_MMFF94_ENERGY>
107.7426

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.704

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 18338804390430542997
102385 1 17901943046180917276
11007060 377 17986677171768226568
11070050 100 17987211452809263618
11135926 11 18409160017904646439
11136131 41 18261098665496987946
11421498 54 18130786720298763584
11488393 25 18116420458541771138
11991303 11 17823704251290519862
12107183 9 17623856726031663073
12522641 126 18187650155375104518
12597179 24 18187652426768888378
13583140 156 17701510967198697937
1361 2 18408884057607921400
13782708 43 17532649036551266850
14190465 44 18055624273872453496
14394314 77 18343022199625825681
14790565 3 18409729595182645684
14840074 17 18040998474728548021
14950920 106 17844238524434288011
15183329 4 11095890366768763233
15250474 111 18201144461382111551
15361156 5 17898021127016951661
15927050 60 18341612650824669454
16126227 98 18267021850916191464
18365409 1 18122347040948278102
19315958 150 18336550409607278377
19319366 153 18271511100281573358
19377110 9 18343011186385231889
19841028 212 18336257978306619715
21344244 181 18059306426364689582
21365058 27 18338807796524354862
21421861 104 17986118405128314355
21796203 349 17691434930450824643
21814621 53 15913333481149014392
23516275 137 17202231614185402439
23559900 14 17978212881748199993
3103668 31 17831867115709728538
3117164 225 17767406777920810977
4258327 124 17971199372834304188
563151 40 18341053025117562406
5758199 1 18342174513813345568
6700243 42 14925944457733353795
6703917 75 18339089310425017116
9658208 31 18270119158117692312

> <PUBCHEM_SHAPE_MULTIPOLES>
646.57
15.75
5.02
1.65
8.65
8.75
-0.48
-7.97
-1.61
-6.84
0.83
0.71
-0.79
-2.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1409.828

> <PUBCHEM_SHAPE_VOLUME>
351.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$