146152979
  -OEChem-06142410173D

 60 63  0     0  0  0  0  0  0999 V2000
   -6.7472    2.0503   -1.1558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    1.3111    2.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    0.2111    0.1585 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    1.0907    0.4279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577   -0.1738   -0.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597   -2.3122    1.1469 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533   -2.6497    0.3653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521    0.8649   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -0.1087   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080    1.4156    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276    0.5346   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759    2.0332    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791    1.1299    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   -0.2667   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162    0.4445    1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -1.0018   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.8333    1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980   -1.2348    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -0.0927    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -0.2729    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3287   -0.4546   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017   -0.7279   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4244    0.0677   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2488    0.4884   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7685   -1.7065    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6086    0.1794   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1284   -2.0155    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0485   -1.0726   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2259    0.5284   -1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8832    0.9072   -2.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    1.7132   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -0.4232   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -1.0107   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472    0.6153    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    2.2176    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -0.1994   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    1.3667   -1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    2.9172    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684    2.3635    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477    2.0232    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    1.4577    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -0.9954   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.5675   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861   -0.3270    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146    1.1900    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434   -1.9449   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591   -1.2495   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524    0.3267   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -1.0647    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.6966    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490   -0.6288    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -0.1051   -1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5330   -1.5680   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0482   -0.5520    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1113    0.9328    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0681   -2.4523    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3387    0.9028   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4713   -2.9897    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1073   -1.3133   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4661    1.2432   -3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 17  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 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
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 29  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 26 28  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  2  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  3  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152979

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
96
95
118
37
24
117
90
107
82
44
39
75
67
99
26
83
102
77
113
87
93
84
38
71
112
5
106
119
36
94
45
41
85
60
81
28
33
129
92
47
114
46
111
74
19
110
53
72
57
65
73
21
23
130
125
48
64
42
127
55
122
68
59
124
9
103
86
11
109
20
66
54
104
52
58
34
30
50
89
8
22
76
51
62
97
63
80
123
17
25
35
120
70
15
6
91
105
43
61
2
40
98
78
7
32
108
126
56
100
16
31
121
88
13
29
18
115
128
69
49
101
12
27
3
79
4
10
14
116

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
11 0.3
12 0.3
13 0.27
14 0.27
15 0.37
16 0.37
17 0.57
18 0.23
19 0.06
2 -0.57
20 0.09
21 0.1
22 0.09
23 0.2
24 0.18
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.2
3 -0.81
30 -0.18
4 -0.66
5 -0.84
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.21
60 0.18
7 -0.21
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 30 hydrophobe
1 5 cation
6 21 24 25 26 27 28 rings
6 3 5 13 14 15 16 rings
6 4 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
08B61E1300000001

> <PUBCHEM_MMFF94_ENERGY>
73.8824

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16630239289973760112
10029044 110 15430045379039089956
10299344 5 18412265030278106034
10666366 153 17561365054558652972
10835480 77 8862951589385386731
10883706 142 9799693692490087728
11135609 127 17386015031225474308
11135926 11 16702014263302278189
11456790 92 16271933748715226579
11638347 137 13830133884542513372
117089 54 17843409475730896542
12082328 90 18187359909757975933
12592606 108 18272082821154617279
12758862 56 18130780187975097139
13617811 41 18259983778518761504
13668630 136 18113614590993704251
13685833 64 18343579638239056554
13885169 127 18334289834837589021
13947947 74 18407761439541299064
14216079 64 18271802406412258755
14344974 52 14996289162566929097
15183329 4 18202001010799029730
15461852 350 18408042905585560125
15840311 113 13973957723733664146
16728433 281 17825375290127825437
16994733 274 11167949073967949471
1818759 1 17846784013447223423
19301679 30 17845375445301421926
19841028 212 18262231111234520562
20105231 36 16917075443513265862
21150785 3 16732700549668134470
21267235 1 17918276458809187424
21591340 7 8934997053845034968
21781055 127 15051192171619145688
21792934 111 16988557997048601897
22224240 67 13758069706008640269
23389318 12 18333456447994402852
23522609 53 18125748741811433648
23528521 120 17022903509820168742
23569917 315 16629957854337805279
23569943 247 18118960287352593618
23576562 1 15936987352239029215
246663 6 17704076196592832748
24893992 56 8790875285552136740
3146122 72 17241334702599768148
335352 9 18344143704931486679
34797466 226 17240479234743812180
3711267 37 13623533420258208663
439807 62 18408881807398850058
4403749 210 9367338250829906041
445580 126 10665225960763248824
5028188 123 17167859790870745503
5470011 282 18040152908049446782
6057620 51 18261115158624220672
6201320 215 13254253635877559107
67123 10 18113337518131560134
9953998 17 13038900045892242029
9962374 69 17703779362311918389
9995097 26 17603591854536852827

> <PUBCHEM_SHAPE_MULTIPOLES>
588.48
34.51
1.94
1.5
20.41
0.58
0.16
10.07
13.61
-0.09
-0.41
2.82
-0.54
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1213.773

> <PUBCHEM_SHAPE_VOLUME>
336.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
