582669
  -OEChem-06202408563D

 29 30  0     0  0  0  0  0  0999 V2000
   -1.6047   -2.8195    0.9196 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430   -0.0340    1.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    1.3634    1.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    0.3251   -0.8335 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    1.6300   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    2.1993   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    0.4114   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    0.2679    0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    1.7508   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    2.1921    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -0.5863   -1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -0.8278    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -1.6880   -1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -1.8048   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -0.4586    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -1.9211   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    1.9338   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    3.2952   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    2.0966    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    2.2018   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    3.1061    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.5307    2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -0.5118   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -0.9198    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -0.1044   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -2.4607   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -2.6690   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -2.2568    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -2.1291   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
582669

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.29
10 -0.3
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.57
16 0.35
2 -0.57
21 0.15
22 0.27
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
3 0.03
4 -0.73
5 -0.18
6 0.18
8 -0.15
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 3 5 7 8 10 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0008E40D00000005

> <PUBCHEM_MMFF94_ENERGY>
19.4081

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.538

> <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 17475814515711921291
11471102 22 17774142523248466116
12400797 245 17977660136832467127
12633257 1 18341323431461975874
14251740 79 17546481910641791742
14251757 17 17904719519589632487
15207287 21 17981575248472346149
15279308 132 18049715222646443493
16945 1 18263914596184232680
18981168 100 12246587551231787227
20645476 183 16009595638351316417
21731516 1 17968390025602246737
22721475 48 18411987944277963071
23526113 38 17910093734124092173
23559900 14 18051122593968564066
2748010 2 18335973212339805949
3797600 57 15049195595958128775
568465 68 17845919793350233122
576247 118 17629509430735787676
598444 67 18193562164418576407
81228 2 17339569193923686904
8809292 202 18124591986014763726

> <PUBCHEM_SHAPE_MULTIPOLES>
315.31
4.58
3
1.39
1.18
0.42
0.01
2.28
0.64
0.78
0.15
-0.26
-0.08
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.937

> <PUBCHEM_SHAPE_VOLUME>
180.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
