644890
  -OEChem-04252400293D

 62 65  0     1  0  0  0  0  0999 V2000
   -2.7620    1.9159   -2.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    0.7142   -0.2635 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    0.9503    0.6092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -2.2710    0.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374   -1.4639    1.5800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -3.2612    1.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -2.7620    1.8986 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443   -1.1508   -0.5368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    0.0813   -0.2617 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9153   -0.2256   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198    1.2266    1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    0.4372   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020    1.8889    1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214   -1.2245    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0571   -2.4468   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    1.0148    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    1.5847    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -2.2476   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093   -1.4221   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099   -3.8499   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    1.8752   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    0.6265    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    0.9675    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    2.7244   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237    1.8166    1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587   -0.6480    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003    1.0235   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412    2.6951    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796   -1.4942    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9791    0.1025   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180    2.8225   -2.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221   -0.1303   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -1.1348   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906   -0.5408   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    2.0201    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288    0.4845    1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082   -0.3212   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    1.2479   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    2.2176    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    2.7870    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    2.4607   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    1.9487    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -2.8772   -3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -1.2353   -2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -2.5287   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185   -1.2430    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973   -1.7884   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805   -0.4784   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927   -4.0567   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514   -4.6364   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891   -3.9453   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    0.3175    2.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326    3.4109   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    1.7975    3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -0.9896    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0055    2.0146   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286    3.3570    1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521   -2.5029    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7623    0.3577   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    2.3364   -3.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606    3.7122   -2.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    3.1246   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 31  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  8 29  2  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  2  0  0  0  0
 17 22  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 28  1  0  0  0  0
 24 53  1  0  0  0  0
 25 28  2  0  0  0  0
 25 54  1  0  0  0  0
 26 29  1  0  0  0  0
 26 55  1  0  0  0  0
 27 30  2  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644890

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 0.27
11 0.27
12 0.27
13 0.27
14 0.01
15 0.26
16 -0.14
17 0.41
2 -0.81
21 0.08
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.16
3 -0.81
30 0.16
31 0.28
4 0.31
5 -0.34
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 -0.42
8 -0.62
9 0.59

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 cation
1 3 cation
1 8 acceptor
3 4 5 14 cation
4 15 18 19 20 hydrophobe
5 4 5 6 7 14 rings
6 16 21 23 24 25 28 rings
6 2 3 10 11 12 13 rings
6 8 22 26 27 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0009D71A00000001

> <PUBCHEM_MMFF94_ENERGY>
115.5699

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18337957766884077617
10190108 129 18188218688764710803
10906281 52 17844545330975583936
11405975 8 18341896312060572520
11545043 162 17775283889722821690
11796584 16 18201162075269319710
12616971 3 17530961368255129256
12643181 29 18201721696707866046
12655364 131 16341745959552193686
12954195 1 18343577452359106995
131258 38 14397266654504600854
14251740 79 18410285943560284635
14347332 77 18270392922789492286
14713325 29 18202565098860599655
14910302 57 18338221778243713528
15064986 266 18187941607249016058
15183329 4 17967247594962510690
15230672 131 18043532716815565178
15250474 111 18186790388784822714
15799311 1 18334583417295523990
15927050 60 18340206276457278539
17844677 252 18130229380216078272
19958102 18 18337941359607243062
21033648 144 18342446054953128676
21236236 1 18412545426753912158
21703447 108 17984127438747340776
23559900 14 18194672885705519960
3027735 51 18341608261056700523
3610482 184 18114761386090541460
4015057 19 17703497861861472568
4073 2 18336549417448389792
44062 13 18343020008400778306
469060 322 17894629284385914357
484985 159 17846503651025434239
497634 4 18339358668681807748
5080951 261 18198599130343741868
508706 21 18335145302018317510
5104073 3 18131062762864115408
5265222 85 18115043960831937550
559249 180 18342738486158503874
59755656 520 18342174423924941637
6669772 16 18197221347637762615
70251023 43 17840014475132221307
7226269 152 18200880561068880264
81228 2 18191303978273442929
9896288 288 18271254824943742193
9981440 41 16702026318610826117

> <PUBCHEM_SHAPE_MULTIPOLES>
597.23
13.82
3.93
1.85
30.84
2.35
0.35
-0.18
1.64
-6.7
0.35
-1.72
-0.22
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1278.733

> <PUBCHEM_SHAPE_VOLUME>
332.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$