3025
 OpenBabel05082101303D

 54 55  0  0  0  0  0  0  0  0999 V2000
   -1.7930    2.2122   -1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652   -1.7118    1.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188    0.1836   -0.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -1.5034   -0.7709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    0.2991   -0.8525 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -1.0232   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013   -2.0413   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -0.0133    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    1.3238   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -0.8352   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672    1.2148    2.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    1.1043   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -1.5508    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -1.3738    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712   -0.9374   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    0.4391   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241    3.1595    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    0.9562   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    2.9594   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    3.9297    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673   -2.8429    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542   -1.6487   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -3.5315    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597   -2.9334    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145    4.1649    2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1585   -1.4867   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405   -0.7909   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -2.4148    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -2.9075   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6320   -0.3135    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387   -0.8279    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257    1.4611   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553    2.2669   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085   -1.2482   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390    2.0373    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    1.5723    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    0.9628    3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879    1.1032    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4206    0.1979   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    1.9391   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448    3.7290    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420    2.2160    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064    1.0198   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    2.4620   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    3.9255   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    3.3865    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445    4.8981    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -3.3504    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034   -1.2021   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -4.5311    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    4.7416    2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    4.7237    2.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797    3.2159    2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9989   -3.4637    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 54  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3025

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 0.09
14 0.54
15 0.31
16 -0.15
18 0.39
19 0.28
2 -0.57
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.81
34 0.37
4 -0.73
43 0.15
48 0.15
49 0.15
5 -0.62
50 0.15
54 0.15
6 0.27
7 0.3
8 0.27
9 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 25 hydrophobe
1 3 cation
1 4 donor
6 13 15 21 22 23 24 rings
6 5 10 13 15 16 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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>
00000BD10000002C

>  <PUBCHEM_MMFF94_ENERGY>
62.6685

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18263906810052175418
10670039 82 18334868251158167612
10937287 8 17977382737917032685
11115154 58 18128801102222607487
11405975 8 18265894653665143286
11578080 2 16485039889534486613
12107183 9 17753592565516786178
12173636 292 18262510373827787319
12390115 104 18266192638036931372
12596602 18 16588579941839592370
12633257 1 18042677300831338556
12788726 201 18188490293162451418
14081887 123 18334848446098769818
14363568 33 17545051857955784120
14790565 3 18047472214968741893
15131766 46 15768071635483990808
15961568 22 18043254746236275892
17349148 13 16588016940051593178
17980427 23 17773335602695800371
20238998 120 18267870673902786163
20510252 161 18337387150328974175
20739085 24 16249403264855191043
22182937 141 18339364041564380396
23557571 272 18411144649098563486
23559900 14 18335978658865343534
23845131 108 17832152624140193833
283562 15 18334858320782640147
469060 322 16733281079255066405
497634 4 15912758526466491637
57527585 21 18201429277278993964
6004065 56 18125431163096909551
7808743 9 18260831471465163012

>  <PUBCHEM_SHAPE_MULTIPOLES>
487.81
10.59
5.13
1.57
16.68
4.03
0.59
0.57
-0.52
-7.79
2.05
0.57
1.3
0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1007.258

>  <PUBCHEM_SHAPE_VOLUME>
280.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
