10382701
 OpenBabel05082101313D

 49 52  0  0  0  0  0  0  0  0999 V2000
   -1.7698   -0.8339    2.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -0.5028    0.8166 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189   -0.0441    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    1.0072    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -1.5698    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -1.6692    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -0.6344    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    0.0739    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.4729    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    2.4606   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704   -2.4454   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062   -0.3140    1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -2.6917   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679    0.6141    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -3.4519   -1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594    0.5137    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -3.5750   -1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927    2.8984   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0300    1.4503   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479    1.6235   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999   -0.4958    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    2.4598   -1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074    2.5445   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4215    1.3497   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818   -0.5808    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1414    0.3402   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -0.9166    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    0.3678    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    1.8727    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2046    0.5936   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    0.9310    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284    0.6033    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846    1.9407    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242    1.9997   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144    3.3425   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -2.3561   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -2.8001   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -4.1481   -2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -4.3654   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6641    3.3911    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9323    3.6052   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2740    2.0416   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757    1.7459   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797   -1.2947    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840    3.1910   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3475    3.3324   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9577    2.0583   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0426   -1.3743    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2168    0.2715   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 18  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  2  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 25  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10382701

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
11 -0.15
12 0.57
13 -0.15
14 0.09
15 -0.15
17 -0.15
2 0.05
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 0.26
31 0.15
36 0.15
37 0.15
38 0.15
39 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.15
7 -0.09
8 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 18 hydrophobe
1 2 cation
5 2 5 6 7 8 rings
6 14 16 19 20 22 23 rings
6 16 19 21 24 25 26 rings
6 5 6 11 13 15 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <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>
009E6D6D00000034

>  <PUBCHEM_MMFF94_ENERGY>
72.7143

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.64

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18201163247162551448
10369192 42 18411419548543874876
10498660 4 17679580044030918245
105312 117 18341895247056038276
10906281 52 18188223043312896121
11991303 11 18271525420420658526
12553582 1 14763765448536710555
12730499 353 18272370862640432106
12895836 83 18268989955254612784
12895837 130 17973730474587441548
13257819 101 18333445456772036190
13402501 40 18260545645275533808
13911987 19 18202005460189995656
1454969 45 18339355392122576359
14659021 117 15821854848179747063
14739800 52 17749377183812092616
15357212 105 18054807082449301809
15961568 22 18113337505241987932
17349148 13 14780122861490320747
17980427 23 17822292434909136108
19611394 137 17678190483970134985
20511986 3 16226594218332825865
20645477 70 18057599872053216235
21365058 27 17917437569796670255
21756936 100 17896878962628174160
2260408 40 18125755394504018835
23557571 272 18189619346007656169
23559900 14 17975969865417240315
2838139 119 18261103119678194900
44249763 50 18055064635412585328
44802255 64 18194417799957149734
46194498 28 18268710506816559982
57527293 21 18410571752486525523
57527585 21 18195500663532947477
6327066 14 18338515348222960788
9709674 26 18122900933200195823

>  <PUBCHEM_SHAPE_MULTIPOLES>
524.22
14.31
3.85
1.4
9.96
1.98
-0.13
-14.34
1.33
4.77
2.58
-0.24
0.4
1.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1156.028

>  <PUBCHEM_SHAPE_VOLUME>
284.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
