130364451
  -OEChem-06192423273D

 69 73  0     1  0  0  0  0  0999 V2000
    4.6966   -4.6864   -1.2802 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -4.2015    0.7551 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769   -3.4949   -0.9078 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    0.9564   -0.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072    1.8080   -0.5568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2017    0.1421    0.1212 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7532    4.0701    0.9084 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232   -1.2698    0.1198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3787    2.7188   -1.3675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4069    0.5583   -1.6536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454   -1.4653    1.8229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3287   -1.2117    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421   -1.1502    1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579    2.7416   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032    2.4942    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -0.0873    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772    0.7736    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5566    3.3853   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020    3.1366    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    1.1963   -1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7125   -0.6712    3.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -1.8969    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    0.2198    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2839    0.7437   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185   -0.0677   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422   -0.5326    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6117    4.6800    1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -1.5905    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.0774   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711   -1.2402   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -1.2596   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -0.2067    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -2.4223   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3531    2.1064   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3497    0.0122   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -2.4321   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863   -3.6758   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3572    1.8968   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4089   -2.5335    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1483   -1.9355   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3419   -1.3897    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998    2.2056   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1292    3.5235   -1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645    3.2640    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450    1.7866    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8619    1.6915    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913    1.0395   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1968    2.6177    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2160    4.1064   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642    3.6742    2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293    2.3526    2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441    0.9333   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    1.9040   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6623    0.4106    2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303   -0.9083    3.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7286   -0.9151    3.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -2.7153    2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    1.0534   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2151    3.9373    2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2890    5.4091    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103    5.2280    2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486   -2.1774    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    0.8615   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -1.2244   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5836    2.7898   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4065   -1.0680   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -2.1929    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -3.3561    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1935    2.3620   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  1  0  0  0  0
  4 32  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 27  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 67  1  0  0  0  0
  9 34  2  0  0  0  0
  9 38  1  0  0  0  0
 10 35  1  0  0  0  0
 10 38  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 25  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 28  2  0  0  0  0
 22 57  1  0  0  0  0
 23 26  2  0  0  0  0
 23 58  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 28  1  0  0  0  0
 26 32  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 31  2  0  0  0  0
 29 63  1  0  0  0  0
 30 33  1  0  0  0  0
 30 64  1  0  0  0  0
 31 36  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 68  1  0  0  0  0
 38 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
130364451

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
74
47
63
60
68
15
97
65
48
55
87
64
79
101
76
35
59
88
45
46
75
34
92
106
54
98
89
93
105
28
100
57
37
23
29
6
52
95
44
82
24
99
12
71
17
4
81
91
96
43
90
67
83
69
80
103
26
61
49
108
86
51
20
107
36
73
33
102
50
42
70
94
40
85
84
104
72
19
66
14
27
13
8
62
41
2
56
25
77
9
11
30
5
3
21
78
10
53
58
32
31
16
39
22
38
7
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.34
10 -0.62
11 0.14
12 0.37
13 -0.14
14 0.27
15 0.27
16 -0.14
17 0.51
18 0.27
19 0.27
2 -0.34
20 0.41
22 -0.15
23 -0.15
24 0.1
25 -0.14
26 0.09
27 0.27
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 0.12
32 0.54
33 -0.14
34 0.16
35 0.16
36 -0.15
37 1.16
38 0.47
4 -0.57
5 -0.81
57 0.15
58 0.15
6 -0.84
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.37
68 0.15
69 0.15
7 -0.81
8 -0.55
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 4 acceptor
1 5 cation
1 6 cation
1 7 cation
1 8 donor
1 9 acceptor
3 9 10 38 cation
6 13 16 22 23 26 28 rings
6 25 29 30 31 33 36 rings
6 5 7 14 15 18 19 rings
6 6 11 12 13 16 17 rings
6 9 10 24 34 35 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
78

> <PUBCHEM_CONFORMER_ID>
07C5342300000001

> <PUBCHEM_MMFF94_ENERGY>
115.8632

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.924

> <PUBCHEM_SHAPE_FINGERPRINT>
10533779 1 17272844571343396416
10554248 39 18130234748503315999
10835480 77 18334862731544936285
11135609 127 18341324544338429430
11386260 185 18336272245343081972
11411753 3 18115041774135071371
11475781 23 17749392572336365997
11607047 191 18266730459439847104
11607047 74 18059849568276944550
11693224 71 18261383473024629443
12047536 79 18187640306845789872
12758862 11 18186804656839993113
13008946 170 18060415790758107898
13008946 282 18272363175493134736
13811026 1 18259706701208143373
14400156 413 18411981373437858448
14565420 104 18199194056977437344
14675020 138 16588019122052560106
15131766 46 18128804425562157308
15183329 4 17968663688345299611
15289351 153 18273220799095318928
15400415 2 18336282217920403074
15419008 91 18114176441567256037
15890870 6 18197781201758955528
19053607 189 17969513769783783692
19301679 30 11458688496666640166
20105231 36 9943538413533092021
21033648 29 17894633677583576683
21781051 124 10591768717813427456
21781055 127 15213300777468551392
21814621 53 18040729051788831283
23081809 10 17346328055182152035
23522609 53 16987745453133174851
23559900 14 18040730142753091890
249057 25 17774729636571863851
249999 5 18411143554836788650
4144715 1 16952279683741136939
44880568 143 18130228130433738861
4516262 110 18272089457169324572
4874694 18 18333729152067613903
58083652 198 18343305834058164633
6695519 79 17910145678303304250
6698420 124 18115036187289415441
9962374 69 18272083856289858518

> <PUBCHEM_SHAPE_MULTIPOLES>
724.45
30.65
5.24
1.9
32.74
0.57
0.91
-25.45
-7.81
-16.99
0.35
1.98
-0.39
7.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1568.62

> <PUBCHEM_SHAPE_VOLUME>
397.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
