60567135
  -OEChem-04182408283D

 37 38  0     0  0  0  0  0  0999 V2000
    3.3277   -1.3860   -1.2016 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -1.7070    0.6264 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -2.1468    1.2026 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420   -3.5857   -0.3747 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    2.2549    0.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078   -1.1272   -0.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    0.4764   -0.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020    0.6869   -0.2235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    0.2667    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    1.0290   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615    0.0850   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    0.8683    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    1.0864    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028    0.2991   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -1.1184    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -1.3000    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -1.9018    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    2.3399    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702    0.8800   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    2.9206    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    2.1908   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562    0.0706   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2556    1.0763   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490   -2.2581   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852    1.9475   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -0.4792   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191   -1.9716    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    2.9765    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -2.9801    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    0.3386   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8830    1.7004   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    3.9409    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397    2.6441   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2140    0.5603   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3128    1.7648    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0549    1.6394   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784   -1.8992   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  2  0  0  0  0
  6 22  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60567135

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
139
71
82
24
97
116
23
55
53
137
44
60
107
123
51
113
131
117
41
73
16
145
108
92
90
124
134
138
130
36
72
122
128
140
79
104
129
22
89
81
45
56
76
75
112
133
67
99
27
74
80
28
148
101
49
149
150
118
62
121
110
111
50
32
142
120
65
103
100
127
147
106
96
119
98
34
88
85
69
77
54
91
115
25
52
126
64
125
40
83
43
102
63
35
1
11
135
114
84
144
58
86
10
141
46
87
15
47
143
42
38
132
31
105
29
4
9
78
61
18
48
26
19
95
136
59
8
68
94
13
57
21
33
5
20
37
12
30
70
39
146
3
93
66
109
7
17
14
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.33
10 0.12
11 0.12
12 -0.15
13 0.54
14 0.1
15 0.19
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 0.57
23 0.06
24 0.91
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.37
32 0.15
33 0.15
4 -0.34
5 -0.57
6 -0.57
7 -0.55
8 -0.55
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
6 10 14 18 19 20 21 rings
6 9 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
6

> <PUBCHEM_CONFORMER_ID>
039C2E5F00000002

> <PUBCHEM_MMFF94_ENERGY>
70.6902

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18123471580083729862
10595046 47 18272089443920289325
10835480 77 18340767164657696569
1100329 8 17908431255806527224
11719270 70 18340766040235445496
12107183 9 17910687470355826729
12730499 353 18339650052263711616
12788726 201 17703517618594599913
13073987 5 18342182176462068153
13533116 47 18413107242783083368
14117953 113 18059014969346036334
14790565 3 18339365137640897049
14931854 50 18336563629210504758
15183329 4 18131356298008999505
15196674 1 18409730685951377531
18222031 100 14189582957029577953
18335252 98 18262525922057739435
200 152 17203618115901818833
20157964 124 18413108376770604725
20369508 70 18410855430701778774
20511986 3 17631442526796383252
20554085 129 17987224711980370408
20612939 158 18410575059452431443
20645477 70 18273503377128960268
21279426 13 18335983086986402175
21285901 2 18259984864180156524
21521239 73 18271516572966993495
21859007 373 17678155136394842757
2215653 11 18272093811611833797
23081809 10 17918274256118679309
23559900 14 18339643446968448952
23622692 118 18270123388486288308
239999 70 18059306456487300708
3004659 81 18334296444528461558
3014965 18 18410853231562342341
34934 24 18270116945734618548
3545911 37 18337393841292201789
4073 2 18188776187507431259
495365 180 17988636454328334600
5104073 3 18408611370229374539
59755656 215 18410016559138227332
9709674 26 18337400447426526738

> <PUBCHEM_SHAPE_MULTIPOLES>
454.24
15.25
3.12
0.84
19.92
1.1
-0.04
-0.88
-3.3
-5.43
0.33
-0.39
0.15
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
954.623

> <PUBCHEM_SHAPE_VOLUME>
257.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$