69781973
  -OEChem-04202401403D

 66 70  0     1  0  0  0  0  0999 V2000
    4.7189   -0.7508    0.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777    0.1582    2.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7792    3.2434    0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3836    1.1499   -0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -1.0959    0.5792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.8751    1.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068    0.3405    0.5149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130   -1.9803   -0.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -2.8623   -0.7816 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -1.2975   -0.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1603   -1.7546    0.0095 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2912   -2.3107   -1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -3.2241    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844   -3.7525   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -4.1697   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -0.1815    1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -0.6252    2.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270   -0.9042    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435   -0.4385    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    0.5302    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189   -1.7556   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371   -0.5192   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898   -0.3414    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977    1.7827    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034   -0.3092   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2170    1.0372   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557    1.9996    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0597    0.9527   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2082    1.9008    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440    1.4551   -1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263    3.1824   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620    2.7366   -1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530    3.6003   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981    3.5388    1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7447    1.5400   -1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -0.3265   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731   -1.6802   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -2.2571   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -2.0392   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -3.3512    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877   -3.5136    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -4.4172   -1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -3.8817   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246   -5.1922   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -4.1772   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    0.8357    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935   -0.1506    2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    0.1317    2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -1.5540    2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701   -1.0410   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780   -0.4024    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    2.6145    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1534   -1.1068   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2402   -2.9488   -0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7729   -3.7276   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8949    1.5860    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717    0.7992   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0982    3.8548   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7843    3.0612   -2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453    4.5979   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1180    2.8584    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080    3.4702    2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6837    4.5619    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8305    1.6634   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4555    0.7673   -2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2750    2.4932   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  2  0  0  0  0
  3 27  1  0  0  0  0
  3 34  1  0  0  0  0
  4 28  1  0  0  0  0
  4 35  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  2  0  0  0  0
  9 21  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  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 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 25 28  1  0  0  0  0
 25 53  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 29 31  1  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 33  2  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69781973

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
78
61
47
55
85
87
22
28
29
40
98
81
94
26
113
109
99
20
97
63
53
30
80
89
17
91
92
51
54
102
66
19
73
39
111
62
88
90
57
69
14
58
32
104
110
75
44
52
1
72
4
112
82
59
105
106
12
67
93
15
48
68
103
96
11
18
95
33
8
45
43
107
77
37
64
7
41
84
24
65
56
60
46
3
74
13
16
108
100
70
27
101
49
34
36
76
79
6
9
50
42
83
38
31
23
35
10
71
5
86
25
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.43
10 0.37
11 0.3
16 0.37
17 0.3
18 0.72
19 0.78
2 -0.57
20 0.31
21 0.41
23 0.42
24 -0.15
25 -0.15
26 -0.14
27 0.08
28 0.08
29 -0.15
3 -0.36
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.28
35 0.28
4 -0.36
5 -0.84
52 0.15
53 0.15
54 0.4
55 0.4
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.66
60 0.15
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 9 donor
4 5 7 8 18 cation
6 10 11 12 13 14 15 rings
6 20 22 24 25 27 28 rings
6 26 29 30 31 32 33 rings
6 5 6 10 11 16 17 rings
6 7 8 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0428C9D500000002

> <PUBCHEM_MMFF94_ENERGY>
137.1358

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.846

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18267850705935455711
10673678 19 18410862049188398486
10906281 52 18412270506345610579
12061779 8 16881059995385242020
13165054 235 18262507118015970989
13383665 225 18342468049701379495
14664723 55 18411986857909908100
14790565 3 18338519746084355212
15082195 135 18343584032090931240
15160629 57 17677062333907221957
15198563 99 17626370578579910207
15400415 2 18200867362929615907
15475509 35 9655572986024497316
15840311 113 18114181921576189454
16989378 47 13470689213363745333
16992727 255 18272653467831650320
16994733 274 18187922932520463536
17686467 74 17240482525511713197
17980427 23 17967534609566513911
19053607 189 18341039744571735393
20691028 202 18338513157763278916
20715895 44 18410579505265913196
21298829 104 18187931746236856420
22122407 14 18114189691510131528
22393880 68 17274522305015173079
23522609 53 17702399351308924593
23559900 14 17700686256015980055
23569914 152 15406411135459851045
23569943 247 12606866712127025052
27425 322 18040435473241365450
3418910 222 18411987958224038769
3918712 181 18413385458064999364
392239 28 15792009039055873214
4058900 60 18411986831982414090
4073 2 18409168775850008403
4169191 19 18335138687573405757
4258327 124 18335423474301885817
474113 269 8718544961840519217
5265222 85 18200030775665582402
5911458 16 18334298677674637260
6057620 51 18411974764062646087
6328613 192 18408040723346684201
6636735 143 15647057088140264025
99344 41 18410856573363507244

> <PUBCHEM_SHAPE_MULTIPOLES>
671.9
21.52
4.8
1.64
1.12
0.58
0.27
-27.38
-5.17
-1.61
-1.44
-0.75
-0.45
-3.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1456.193

> <PUBCHEM_SHAPE_VOLUME>
363.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$