70615132
  -OEChem-04242408263D

 63 64  0     0  0  0  0  0  0999 V2000
    5.5279    0.8975   -0.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792    0.4289    1.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -0.9082   -0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    1.5346    2.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -2.9196   -3.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -2.0030   -1.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    1.2594    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    0.1086    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225    1.0168   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    1.4262   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209   -0.0127   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    2.2890    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    0.9106   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    2.1678    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    1.4062    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2356   -0.1648    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8284   -1.1276   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986    1.4695    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054    1.3665    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484   -0.8791    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621   -1.8992    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242    1.9116   -1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079    0.8804   -1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706    1.8814   -2.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124    1.3658   -2.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2225   -0.7066   -1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982   -0.2964    1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617   -2.3048    1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3152   -1.2159    1.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -1.6904   -1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679   -1.3831    2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040   -2.6106    2.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -2.1990   -1.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889   -0.9062   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    3.1917    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    2.9728    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766   -1.1694   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8484   -2.1518   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810    1.5741    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    1.2424   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083   -1.5190   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726   -2.7909    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    2.3384   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5860    0.4935   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    2.2637   -3.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2280    1.3457   -3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9218   -0.6903   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    0.2911   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090   -1.4089   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.4412    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -2.7561    2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866   -1.4411    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -3.0380    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9757   -0.4207    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -1.0931   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -2.5482   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4820   -2.0307    2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8645   -0.9372    2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7600   -2.0059    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0493   -3.3842    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1539   -2.7081    3.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6506   -2.8162    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -3.2637   -3.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  2  0  0  0  0
  5 33  1  0  0  0  0
  5 63  1  0  0  0  0
  6 33  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  2  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 35  1  0  0  0  0
 13 23  2  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  2  3  0  0  0
 17 26  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  3  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  2  3  0  0  0
 21 28  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 31  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 32  1  0  0  0  0
 29 54  1  0  0  0  0
 30 33  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70615132

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.16
10 0.03
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.47
16 -0.06
17 0.14
18 -0.18
19 -0.14
2 -0.16
20 -0.06
21 0.14
22 -0.15
23 -0.15
24 -0.15
25 -0.15
27 -0.29
29 -0.29
3 -0.36
30 0.34
31 0.14
32 0.14
33 0.66
34 0.15
35 0.15
36 0.15
39 0.15
4 -0.57
40 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.65
50 0.15
54 0.15
6 -0.57
63 0.5
7 0.09
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 26 hydrophobe
1 28 hydrophobe
1 3 acceptor
1 31 hydrophobe
1 32 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 33 anion
6 10 13 22 23 24 25 rings
6 7 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0435805C00000005

> <PUBCHEM_MMFF94_ENERGY>
99.1789

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.037

> <PUBCHEM_SHAPE_FINGERPRINT>
11135926 11 18131634448011149455
11646440 116 17632579340716376168
11991303 11 18335983151131980462
12106331 60 18200879474531435320
12128747 34 18113337479377303410
13402501 40 18339370755410647675
13690498 29 17531245093594534777
13782708 43 18333168384015452240
13947920 75 14333129654913043855
14040222 275 16630537258844004488
15183329 4 18131346398066860012
15876981 60 16732986397111678565
16067689 68 14333131811223913468
16994733 274 13398620663581799746
17980427 23 15213027020432040605
18643901 69 18041285439548863625
20028762 73 17203601567688084356
21033650 10 17095809828314898241
21623969 137 18202010936278208603
21781051 124 18270420368253012670
22223350 30 17345176999662503674
23559900 14 18261384555245988577
23569943 247 16700901462861475030
3178227 256 18130796676201383584
3383291 50 17988920068336343958
531348 171 17386279892245342657
563151 248 15697731345321996790
6691757 9 17560503085093357142
77296 10 17821727208976443090

> <PUBCHEM_SHAPE_MULTIPOLES>
643.91
20.04
2.97
2.53
19.73
0.86
1.62
7.38
-1.27
-5.27
0.04
0.26
0.58
3.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1343.853

> <PUBCHEM_SHAPE_VOLUME>
365

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$