156015177
  -OEChem-04242409523D

 82 87  0     1  0  0  0  0  0999 V2000
   -1.1784    6.6318   -2.5862 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367    7.1660   -1.1674 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    7.7200   -0.7712 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6097   -1.5043   -1.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    1.0415    1.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0848   -0.6624    0.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    1.5534    0.9711 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941   -1.9816   -0.0872 N   0  0  3  0  0  0  0  0  0  0  0  0
   -8.9909   -2.7413   -0.1106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9518   -3.4597    0.9037 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    3.0018    0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3359   -4.9875   -1.5649 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811   -5.6418    0.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6982   -3.3510    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800   -0.6552    1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232    0.1951   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341    0.7702    1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865    1.6015   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6299   -2.4885    0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4740    0.4089    0.1168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1127   -1.5126   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2748   -4.5109   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250    2.9042    1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6032   -0.9052   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0215    0.7817    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0667   -0.2321    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812   -1.6814    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918    3.5700    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    0.3331    1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319   -5.7022    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183    2.1240    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    0.1144    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417   -3.3218   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    1.4517    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714    2.4560    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    2.9793    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957    4.7837    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315    3.6020    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360    5.4064   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166    1.7978    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    4.8156   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9806   -3.7076   -1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673   -4.3419    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4536   -6.8484   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542    6.7043   -1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8076   -5.8899   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1429   -7.7872   -1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309   -1.1996    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953   -1.1850    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096    0.2504   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680   -0.2831   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975    1.2527    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    0.7105    2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    2.1577   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527    2.1116   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0294   -1.9162    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983   -3.0993    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9846    1.1843   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4596   -4.2150   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0996   -4.8221   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399    2.8666    2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1379    3.5143    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826   -0.7475   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661   -1.1776   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4875   -1.9548    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161   -2.2814   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6943   -0.4172    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0982    1.2966    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155    0.0773    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6417   -5.9988    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9835   -5.4204    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535    2.9168    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -0.6748    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    3.5118    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    2.0446    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823    5.2402    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    5.3047   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987    3.5206   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4047   -3.0042   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099   -4.1660    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   -6.9258   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8674   -8.6199   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 45  1  0  0  0  0
  2 45  1  0  0  0  0
  3 45  1  0  0  0  0
  4 21  2  0  0  0  0
  5 40  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 40  1  0  0  0  0
 11 78  1  0  0  0  0
 12 42  2  0  0  0  0
 12 46  1  0  0  0  0
 13 43  1  0  0  0  0
 13 46  2  0  0  0  0
 14 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 29  1  0  0  0  0
 20 58  1  0  0  0  0
 22 30  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 28  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  2  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  2  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 44  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 35  2  0  0  0  0
 31 72  1  0  0  0  0
 32 34  2  0  0  0  0
 32 73  1  0  0  0  0
 33 42  1  0  0  0  0
 33 43  2  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  0  0  0  0
 35 74  1  0  0  0  0
 36 38  2  0  0  0  0
 36 75  1  0  0  0  0
 37 39  1  0  0  0  0
 37 76  1  0  0  0  0
 38 41  1  0  0  0  0
 39 41  2  0  0  0  0
 39 45  1  0  0  0  0
 41 77  1  0  0  0  0
 42 79  1  0  0  0  0
 43 80  1  0  0  0  0
 44 47  3  0  0  0  0
 46 81  1  0  0  0  0
 47 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156015177

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.34
10 -0.21
11 -0.55
12 -0.62
13 -0.62
14 0.23
15 0.3
16 0.3
17 0.27
18 0.27
19 0.16
2 -0.34
20 0.14
21 0.57
22 0.09
23 0.41
24 0.37
25 -0.14
26 -0.14
27 0.51
28 -0.14
3 -0.34
30 0.2
31 -0.15
32 -0.15
33 0.1
34 0.09
35 -0.15
36 -0.15
37 -0.15
38 0.12
39 -0.14
4 -0.57
40 0.54
41 -0.15
42 0.16
43 0.16
44 -0.2
45 1.16
46 0.47
47 -0.18
5 -0.57
6 -0.66
7 -0.81
72 0.15
73 0.15
74 0.15
75 0.15
76 0.15
77 0.15
78 0.37
79 0.15
8 -0.84
80 0.15
81 0.15
82 0.18
9 -0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 11 donor
1 12 acceptor
1 4 acceptor
1 47 hydrophobe
1 5 acceptor
1 7 cation
1 8 cation
3 12 13 46 cation
6 12 13 33 42 43 46 rings
6 25 26 31 32 34 35 rings
6 28 36 37 38 39 41 rings
6 6 7 15 16 17 18 rings
6 8 20 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
094C9A4900000001

> <PUBCHEM_MMFF94_ENERGY>
127.3817

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.996

> <PUBCHEM_SHAPE_FINGERPRINT>
117089 54 18410015446230040251
12539747 164 18339366262927785513
12559416 138 18272080604477038327
1361 4 18339644443817112464
13782708 43 18269274570047751704
14344974 204 18340771434271569422
15152005 1 18342176678603996047
15230672 131 17612594419917754208
19301676 85 18335424612142017019
19841028 212 18195806486894854753
21130935 74 18200595792484873128
24983565 74 18341044207255025483
255183 451 18264487459323541641
3504750 166 18339086969383238481
4017518 198 17541940888901242829
4046055 25 18333169461800094764
44280117 145 18338237068734125288
4756088 132 18337664205674477338
57816373 69 18191305090822960263
6441014 3 18412262831038559961

> <PUBCHEM_SHAPE_MULTIPOLES>
893.83
30.64
14.81
1.38
5.96
0.29
-0.17
-69.64
-1.43
-13.29
-8.52
-0.56
0.82
1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1924.793

> <PUBCHEM_SHAPE_VOLUME>
491.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
