300567
  -OEChem-04182414273D

 36 38  0     1  0  0  0  0  0999 V2000
   -2.0143    0.2070   -0.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -0.3557    2.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526   -1.8235    0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262    1.9424   -1.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266   -0.6486   -0.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    1.7278    0.2325 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -2.8811   -0.5633 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    2.7680    0.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    1.5408    0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -2.1080   -0.5032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084   -0.9073   -0.1927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9512   -1.1879    1.1662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3853   -0.7689    0.9097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1958    0.4567    0.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3521    0.7824   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    0.5835    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -1.5828   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857    0.4317   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   -0.9428   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    1.5846    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753    2.7663    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -1.5843   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -1.7368   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -2.2347    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -0.5268    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580    1.3332    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2776    0.9640   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221   -0.0206   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801   -0.5374    3.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862   -1.5682    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302   -3.5837   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386   -3.2392   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    2.6746   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    3.7301    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516    0.6764   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    2.3999    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  2  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 20  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 22  3  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
300567

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 -0.56
11 0.54
12 0.28
13 0.28
14 0.28
15 0.28
16 0.11
17 -0.07
19 0.02
2 -0.68
20 0.41
21 0.47
22 0.54
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.4
33 0.4
34 0.15
35 0.4
36 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.88
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 7 cation
1 7 donor
1 9 cation
1 9 donor
3 5 6 16 cation
3 6 8 21 cation
5 1 11 12 13 14 rings
5 5 16 17 18 19 rings
6 6 8 16 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0004961700000003

> <PUBCHEM_MMFF94_ENERGY>
52.2606

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.556

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335136518603903733
10906281 52 18195823872700772788
10967382 1 18341335595320845932
1100329 8 16895388387338572616
11471102 20 18412822473666807108
12236239 1 17203338839863649459
12403259 226 18336549421094666083
12553582 1 18124896576600790090
12654215 9 18409725140905875436
12916754 54 18341899627664567859
13134695 92 17774994687477959944
13140716 1 18198629826733833000
13294875 104 17534597362518148337
13464514 151 18117833309687844741
14790565 3 18195822988223359848
15196674 1 18411420613420904997
15219456 202 18335421287561905079
16945 1 18270696250565040698
17357779 13 18199187278727831444
1813 80 17701282255979523974
18186145 218 18201731690015062702
18219364 16 18339931535856867185
19049666 15 18259704493241622857
192875 21 17917991642136768121
200 152 17703503294957690911
20645477 70 18272367551115061142
20681677 76 18408600396556283943
20739085 24 18268174018489088408
21029758 11 18269272374828306998
21524375 3 17982737668586410950
221357 26 18266447725420676749
221490 88 18410017670938748655
23175994 123 18339652117921584423
2334 1 18341620300255706320
23557571 272 17605836043942860955
23559900 14 18335699399996058346
238 59 18124286519545981821
2748010 2 18340199696893980468
3286 77 18335987544624768503
335352 9 18267587914018516021
350125 39 17476646854720126784
495365 180 18270380742446727161
5104073 3 18410860975204053763
6049 1 18187659041118445129
77492 1 17203337727372206715
81228 2 17836378046818860392
9709674 26 18262238940531859627

> <PUBCHEM_SHAPE_MULTIPOLES>
399.39
7.87
2.91
1.09
1.8
0.67
-0.24
-0.48
1.55
-2.05
0.18
1.1
0.04
1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.704

> <PUBCHEM_SHAPE_VOLUME>
211.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$