66878963
  -OEChem-04192408283D

 36 37  0     0  0  0  0  0  0999 V2000
    1.4750   -2.8941   -0.8153 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619    3.0176    0.1596 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -0.8452   -0.0721 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    2.8558    0.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -0.9828    0.6999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   -2.9550   -0.2523 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549    0.4189    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    1.5993   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158   -1.4301    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862   -1.6169    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -1.4255   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -1.8754    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -0.5971    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    0.7602    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -1.0005   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    3.9924   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324    1.7142    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -0.0465   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016    1.3108   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184    0.4434    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    0.4743    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    1.5586   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    1.5288   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -1.2921    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -2.5631    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -2.4052   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -1.5209   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263   -0.7894   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    2.8822    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    1.0888    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265   -2.0545   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    4.0132   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    3.9790   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    4.9215    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1160   -0.3604   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142    2.0537   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66878963

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
34
13
4
114
113
49
104
94
51
15
116
109
71
90
66
93
62
48
36
19
29
121
35
11
39
91
59
5
75
81
115
102
110
30
32
112
118
77
117
78
95
64
111
108
68
8
97
120
73
58
43
12
41
80
105
44
61
54
38
74
10
79
47
31
96
57
69
67
76
9
42
119
88
52
99
70
37
84
6
27
50
106
45
24
107
18
85
60
46
2
92
23
25
26
65
100
83
101
98
22
14
82
87
21
72
40
3
53
20
86
33
17
16
89
7
103
56
55
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.18
10 0.32
11 0.37
12 0.34
13 -0.14
14 -0.15
15 -0.15
16 0.27
17 0.19
18 -0.15
19 -0.15
2 -0.19
29 0.36
3 -0.82
30 0.15
31 0.15
35 0.15
36 0.15
4 -0.9
5 -0.57
6 -0.51
7 0.37
8 0.27
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 cation
1 4 donor
3 3 5 9 cation
3 5 6 12 cation
5 1 5 6 9 12 rings
6 13 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03FC7DF300000001

> <PUBCHEM_MMFF94_ENERGY>
36.1631

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18050572042925979536
10871710 139 17185319184335452196
11221954 11 18263087754818250488
11370993 70 18337946908678868688
11759241 127 18340760533407059367
12038231 1 18121217584661041460
12403260 363 18411127039658854970
12596602 18 13768225864575128269
13583140 156 17967250909955058162
14250199 8 18341333284422887763
14251764 38 18409163337598322560
14466204 15 18264199237015954178
14468879 13 18045219585698367296
14790565 3 18268711603072820425
14957384 54 18116135831301392072
18186145 218 18201447938896031098
19930381 70 18410852209223521281
20567600 299 18269833121274121028
20621476 13 18409162212375101900
21524375 3 18260547779631459531
21860390 5 18270402677018652046
22749437 52 18335701684375730596
23227448 37 18339357582229044479
23557571 272 18042141945843041995
23559900 14 18341041939352770808
26353 1 17052492214054179318
351380 180 18409441475469560978
4028521 119 18262796259946705719
474 4 18410288107854361113
5262128 65 17843413881569944935
526903 126 18408601479056808729
5939293 188 18264766571840548210
7832392 63 17836084472866451251
9709674 26 18410294734988905387
9981440 41 18263353862328305546

> <PUBCHEM_SHAPE_MULTIPOLES>
367.66
8.47
4.25
0.98
0.99
3
0
4.31
1.9
-3.57
0.57
0.2
-0.24
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.253

> <PUBCHEM_SHAPE_VOLUME>
218.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$