9677
  -OEChem-07012622323D

 75 78  0     1  0  0  0  0  0999 V2000
    1.9719    3.3496   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993   -3.0631    1.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    2.9770    2.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    2.2914   -0.5010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0177    1.9075   -0.2063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3380    1.0820   -0.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3339    0.0746    0.3090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0068    0.9656    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593    3.3107    0.0621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3538    3.4514   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944   -0.2703    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1728   -1.1956   -0.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0862    4.1937   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    1.4826   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    1.2354   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020    0.2584   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549   -0.8194   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556   -2.1288    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114   -3.2087    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909   -1.4144   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6530   -2.5844    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    3.1673    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    3.2551    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052    2.1497    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282    0.7661    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401   -0.3428   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326   -1.7283    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -2.8354   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072   -4.2456   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1692   -5.3513   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038   -6.7304   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    2.7178    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147    0.5939   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    0.5752    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    1.4929    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096    0.6355    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060    3.6909    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    4.1078   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    3.0947   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.8311    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -0.9331    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658   -1.7403   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    4.3678   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    5.1774   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    2.1903   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433    1.9907   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    0.3061   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    0.9810   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    1.8848   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -0.1592   -2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6324    0.5747   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -2.6116    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -1.5397    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639   -3.8926    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806   -3.7891    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6626   -1.1144   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193    3.1787    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    4.2436    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830    2.2696   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    2.2385   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    0.6240    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    0.6789    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221   -0.2343   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722   -0.2428   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137   -1.8398    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518   -1.8305    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   -2.7036   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1001   -2.7372   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877   -4.3821    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264   -4.3396    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499   -5.2563   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2420   -5.2457   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -6.8784   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387   -7.5069   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394   -6.8663    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 21  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 21  1  0  0  0  0
 20 56  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 27  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 30  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9677

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
12 0.14
16 0.14
17 -0.28
19 0.06
2 -0.57
20 -0.14
21 0.49
22 0.66
23 0.06
3 -0.57
56 0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 31 hydrophobe
5 4 5 9 10 13 rings
6 12 17 18 19 20 21 rings
6 4 5 6 7 8 11 rings
6 6 7 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
8

> <PUBCHEM_CONFORMER_ID>
000025CD00000001

> <PUBCHEM_MMFF94_ENERGY>
57.3522

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.62

> <PUBCHEM_SHAPE_FINGERPRINT>
10838868 229 18409737240541262387
11285246 1 17897454900082722218
11409948 41 18127673015914206383
117089 54 18269276755864670286
12623949 98 18270971236157118076
13533116 47 18058172910742151137
14866123 147 17910112408658304049
15419008 42 18117531063795831509
15927050 60 16677539464717209796
17492 89 18338796685744757310
17909252 39 18409168848299573152
19301676 85 17547284510747586143
19311894 1 17762906459701708914
1979834 28 18195802101585870720
20028762 73 17758953019224352811
21057603 40 18125152990517688359
21267235 1 17461150235365646257
21792965 11 17467631499053940319
23559900 14 18267009562681798476
23569914 152 17765115447285877285
32027 91 18410570648389234135
345986 75 17561368387490166168
3886686 26 18268157448631971409
404807 14 18267594502620219675
4394409 98 16528321949945062644
4435113 14 18115035211166443795
4461854 278 17978510068601496544
49967989 163 17333387701589358350
50009960 94 18043783478059214314
57527585 103 17625277312092362484
59755656 215 17605819538304090075
6700243 42 17458614601625180413
86090 222 18267872877220769144
9831232 110 18191027996544508559

> <PUBCHEM_SHAPE_MULTIPOLES>
620.36
14.57
8.25
1.43
1.23
8.82
-0.11
22.48
0.12
12.72
0.6
-0.5
-0.53
5.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1277.624

> <PUBCHEM_SHAPE_VOLUME>
353.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
