60652
  -OEChem-04262411343D

 35 38  0     1  0  0  0  0  0999 V2000
   -2.3080   -3.5350   -1.8811 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    1.9201    0.1026 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.1246   -1.4870 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425   -1.1186    0.2627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275    4.0644   -0.2154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    0.6185    0.8020 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7129    0.1407    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -0.3995    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    0.3276   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.4832    1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361   -0.1388   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493   -0.7643    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -0.9435    1.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -1.3732   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991   -0.2885    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    2.0315   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    3.1199    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -2.2970   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072   -1.2121    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    3.3927   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188   -0.7208   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932   -2.2164   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    0.8972    1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    0.7904   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -0.6243    2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -1.4278    2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249   -1.4438   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    0.4914    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    1.2098   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    3.2817    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    0.2584   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589   -1.1488    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    3.9228   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   -0.8325   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880   -2.9290   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  2  0  0  0  0
  5 17  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60652

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 -0.15
11 -0.15
12 0.23
13 -0.15
14 -0.15
15 -0.15
16 -0.3
17 0.04
18 0.18
19 -0.15
2 0.05
20 0.08
21 0.04
22 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.03
30 0.15
31 0.27
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.57
6 0.54
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 donor
3 2 5 17 cation
3 3 4 21 cation
5 2 5 16 17 20 rings
5 3 4 11 12 21 rings
6 7 9 10 11 12 13 rings
6 8 14 15 18 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000ECEC00000003

> <PUBCHEM_MMFF94_ENERGY>
51.4686

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.63

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15334102930026739563
11069576 57 16906911819175753719
11477941 20 18337124436102138676
11578080 2 17969760029717700805
12160290 23 18119788258441828889
12403259 327 15912780491167275947
12553582 1 18335977666200111251
12714826 92 18343018857064745722
12788726 201 18187357676116460633
13004483 165 18410291432322669549
13009979 54 17843420702336811171
13149001 5 17974811139302487653
133893 2 17687735452212067363
13583140 156 17843654735568981186
13681431 1 17975687604461345537
13931106 250 18268975527688994407
14251751 93 18191592956357923302
14739800 52 10737861979875960862
14863182 85 16473724076243491051
14910302 57 17915481436101269566
14955137 171 18194148376168295219
16752209 62 18263910064898439131
1813 80 18266735960232545731
200 152 17676210182119316354
20361792 2 18264479753845685907
20600515 1 17987816218437540863
21285901 2 18129115454329852471
21330990 113 17916041095808976547
21339142 126 18410857633492597771
21421566 26 18411425015825849700
21524375 3 17610336043670537313
22112679 90 18338536216983534385
22907989 373 18336542699101654621
23402539 116 18187088360255734354
23419403 2 16621741251113993979
23557571 272 18340474643272540224
23559900 14 17418098770958018746
23566358 27 17615419490259274627
23598288 3 18116705218915106379
26353 1 18190446341549226893
352729 6 17689987943278234345
4409770 3 18337945671986341461
497634 4 17702407129547392288
603831 33 18113336397340424106
6049 1 18130777933233265720
633830 44 16807317713067271510
6786 2 17621049659649863921
6992083 37 18200328713768981411
70251023 43 18335710463578683506
7164475 11 18261111833923758094
7364860 26 17764592405910255769
7471813 234 18187927317919202780
7615 1 17386560250910078640
7970288 3 18336549429237241051
81228 2 18336539435216673001
90316 7 18411700984875915779

> <PUBCHEM_SHAPE_MULTIPOLES>
434.7
7.42
3.99
1.62
6.1
3.82
0
-6.4
-0.64
-4.07
-2.01
0.18
-0.44
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
968.274

> <PUBCHEM_SHAPE_VOLUME>
233.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$