60335022
  -OEChem-05082405363D

 62 65  0     1  0  0  0  0  0999 V2000
    0.7562    3.0337    1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165    1.9302   -2.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6094   -0.5590    1.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579    1.2622    0.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148   -0.4931   -0.8126 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    2.3985   -0.0673 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596   -0.6442    1.2597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -0.5160    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887    0.8805    1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.0444    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    1.8453    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -0.0302   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    1.9467    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    1.2910    0.2050 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5485    0.4585    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974   -0.4981   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862   -0.2016    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367   -1.3565    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    0.2131    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077   -1.6127    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145   -0.5265    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748   -0.4747   -2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    2.6283   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263   -2.2109   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9092   -0.5314    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -2.6851   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8696   -0.4799   -2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5868   -0.5079   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -3.2875   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    3.8728   -1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873   -3.5191   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8534   -0.5819    2.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -1.2321    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    0.7789    2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    1.3282    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731   -1.9797   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -1.2759    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    2.7910    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    2.0720   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    0.1460   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -0.4672   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909    0.6948   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313   -0.4124   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -0.3162    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    1.0850    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439    3.0677    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393    1.0411    2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824   -0.5445    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286   -0.4524   -2.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0406   -0.5764    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556   -2.0536   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784   -2.8663   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3972   -0.4617   -3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -3.9511   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6731   -0.5116   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601    3.9033   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366    3.8790   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    4.7531   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7244   -4.3616   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5712   -0.6018    3.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2566    0.3286    2.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504   -1.4927    2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 23  2  0  0  0  0
  3 25  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 43  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  6 46  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
 19 47  1  0  0  0  0
 20 26  2  0  0  0  0
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 22 27  2  0  0  0  0
 22 49  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  1  0  0  0  0
 24 51  1  0  0  0  0
 25 28  2  0  0  0  0
 26 31  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  2  0  0  0  0
 29 54  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 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>
60335022

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.57
11 0.3
12 0.3
13 0.57
14 0.36
15 0.18
16 0.1
17 -0.18
19 -0.3
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.57
24 -0.15
25 0.08
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 0.06
31 -0.15
32 0.28
4 -0.66
43 0.4
46 0.37
47 0.15
48 0.15
49 0.15
5 -0.87
50 0.27
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
59 0.15
6 -0.73
7 0.03
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
1 6 donor
1 7 cation
1 7 donor
5 7 17 18 19 20 rings
6 16 21 22 25 27 28 rings
6 18 20 24 26 29 31 rings
6 4 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0398A3AE00000001

> <PUBCHEM_MMFF94_ENERGY>
90.1353

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.988

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18336255834536807533
11135926 11 18266179615954974884
11399939 17 17917997191556937742
12047536 79 13326303498467580722
12166972 35 18411134702075410460
13533116 47 18273490191220717296
1361 2 18201431463365060558
13782708 43 17821730563773753843
14202776 33 14129052605039555031
15119646 104 18272932730377814399
15183329 4 17775007929647922285
15419008 47 18040710338774610637
15510800 12 18334578997531927850
1813 80 18187646839617530020
2303208 19 17530968008095149203
23081809 10 18131353046797669901
23522609 53 17986699106535849233
23559900 14 18340476846437944491
23569943 247 18057036913869245115
24771750 20 16956773533740875781
3004659 81 18260257560285645296
3383291 50 18335138691984736451
34797466 226 16878229770206979165
3504750 166 17418088777217752879
394071 54 18413384354263231234
397830 11 12751233731848018357
4435113 14 18042984244658965563
46194498 28 18113328717960037196
513532 50 15213023782274561022
54076057 127 18188784966484134648
9831232 110 18335136471312336663
9962374 69 18338506530085402686

> <PUBCHEM_SHAPE_MULTIPOLES>
621.01
21.09
3.59
1.92
31.11
1.06
-0.06
-11.7
-0.45
-9.47
1.65
1.95
0.25
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1330.754

> <PUBCHEM_SHAPE_VOLUME>
342.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$