87501
 OpenBabel05082101313D

 47 47  0  0  0  0  0  0  0  0999 V2000
   -2.0027    0.2159    0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    2.3157    0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917   -0.7880   -1.9961 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -0.3443    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951   -1.4318    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980   -0.8998    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129   -0.8755    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    0.2270    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1202   -0.0622   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -0.3255    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5499    0.4632   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    0.7808    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.2434   -1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    1.0989    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371    0.3854    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290   -0.5203   -0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2766    0.6359    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8605   -1.1752   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080   -0.0190    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8000   -0.9244    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906    0.2633   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040    0.3272    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794   -2.0648    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -2.0818   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -1.4879    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126   -1.5787   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7749   -0.2520    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4093   -1.7112    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685    0.8038   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    0.9157    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0353   -0.6853   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4543    0.7966   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -0.9289    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.0074   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2424   -0.3737   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6311    1.1106    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250    1.3751   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    1.4376    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3164    2.1072   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9306    0.6131   -2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9948    1.6092   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0608    1.3381    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1011   -1.8833   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2394    0.1758    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7589   -1.4343   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908   -0.3297   -2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206   -1.4492   -2.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  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
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87501

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
9
60
69
67
13
51
34
44
5
3
75
31
19
89
103
8
80
46
57
112
68
22
70
55
11
77
63
66
58
65
111
79
59
125
36
84
92
4
123
10
99
32
81
91
106
90
119
14
82
18
88
122
39
2
108
45
74
50
47
25
12
76
93
85
20
23
71
21
72
120
98
53
100
52
110
24
107
124
109
43
48
16
54
37
86
6
64
30
42
126
83
17
102
113
114
7
62
15
105
87
117
73
94
41
40
29
95
78
61
56
121
49
38
28
104
118
35
97
33
116
115
26
96
101

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
12 0.28
14 0.63
15 0.09
16 0.1
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
3 -0.9
42 0.15
43 0.15
44 0.15
45 0.15
46 0.4
47 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
6 15 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
000155CD00000009

>  <PUBCHEM_MMFF94_ENERGY>
40.3504

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18202282502844683602
10595046 47 18262516992741207064
11089746 13 10953745495013423659
11101153 10 17894916226234144356
11315181 36 17821729429917730897
11524674 6 15195560221552036253
12091667 2 18333730191803082185
13288520 33 18342170069191593769
14123256 10 18261111881284273920
14251764 18 18410573990053060562
14251764 46 17749390364522845931
14344974 204 14834976564080870053
14347424 109 8718538399578753262
14429380 56 17458624554077267724
14729087 3 13479129090583243526
14933364 13 16845568721405644722
15348495 7 15123209087705756723
15419008 47 16081364168083971044
15716309 27 18341047436911130674
17780758 139 17561360678566733643
19489759 90 12901549018584485163
20554085 129 14490187246326943936
20621476 8 11959733754984449130
21049683 271 18335986441245915464
21150785 3 18334576854611544230
21315763 28 18260546676905571658
220451 1 17918268728137248586
22896161 15 18334013887177612618
23035841 295 17632573846704156858
23081809 10 18262796268805393106
23389318 12 18333726953060371390
23559900 14 17603870047842213601
246663 6 16271930420035813382
28498 318 12391518564451165704
328311 84 14908181954528055958
34797466 226 18059861667125769652
4325135 7 18413107264569195444
445580 167 18260830410681866388
5047190 47 18118695542445002196
5381727 24 10519984868934177349

>  <PUBCHEM_SHAPE_MULTIPOLES>
394.87
28.02
1.38
1.21
45.12
0.35
-0.46
0.51
-4.82
0.56
0
-0.83
-0.07
-2.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
776.838

>  <PUBCHEM_SHAPE_VOLUME>
235.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
