60187185
  -OEChem-04202400263D

 71 76  0     1  0  0  0  0  0999 V2000
   -3.6855   -3.4054   -1.9568 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012    6.2482    2.2441 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366    3.7091   -2.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    1.4288   -1.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -5.4372   -0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009   -1.0678    1.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247    1.4316   -1.3700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -3.2358   -0.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870    1.5007   -0.2692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746    3.3962   -0.8341 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280   -0.8923   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -0.2028   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677    0.0078   -1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -2.2924   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -1.0088    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    1.1484   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    2.1190   -1.2344 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6037   -3.4475   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -1.9161    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -0.6797    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.4074    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994    2.6761   -2.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    2.0486   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115   -1.9215    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -4.2978   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    0.3103    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013   -2.0344    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497   -0.9333    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -4.0427    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    4.1251   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223   -3.6013   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -4.2433    1.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835    3.4705    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    5.4970    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338   -3.3605   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478   -4.0023    1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1223    0.0977    1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965   -3.5609    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953    4.1877    1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    6.2142    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249    5.5595    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -0.0198   -2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -0.3760   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574   -2.4769   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551   -2.3342   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -0.0218    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407   -1.4139    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    2.9334   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -3.5607    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -4.3866   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -1.4615   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -2.0524    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    2.4307   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    1.9089   -3.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    3.1135   -3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -2.7981    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2430    1.2056    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5356   -2.9973    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753    3.9327   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.0524   -3.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050   -4.5870    2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    2.4027    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919    6.0191   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0722   -3.0167   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301   -4.1582    3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0803   -0.1906    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    0.8794    2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    0.4583    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7176   -3.3731    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    3.6779    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    7.2823    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 41  1  0  0  0  0
  3 22  1  0  0  0  0
  3 60  1  0  0  0  0
  4 23  2  0  0  0  0
  5 25  2  0  0  0  0
  6 28  1  0  0  0  0
  6 37  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 25  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 53  1  0  0  0  0
 10 23  1  0  0  0  0
 10 30  1  0  0  0  0
 10 59  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 27  2  0  0  0  0
 24 56  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 61  1  0  0  0  0
 33 39  1  0  0  0  0
 33 62  1  0  0  0  0
 34 40  2  0  0  0  0
 34 63  1  0  0  0  0
 35 38  1  0  0  0  0
 35 64  1  0  0  0  0
 36 38  2  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  0  0  0  0
 39 41  2  0  0  0  0
 39 70  1  0  0  0  0
 40 41  1  0  0  0  0
 40 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60187185

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
104
70
143
105
125
37
68
51
50
108
92
86
49
157
155
131
29
71
120
48
69
122
101
64
109
118
20
42
44
111
17
80
16
115
18
127
25
150
52
3
134
63
98
75
65
107
97
153
60
10
36
147
72
126
99
119
158
83
81
140
19
74
32
117
31
152
106
41
142
56
110
88
154
87
14
59
27
129
9
6
96
40
73
114
85
138
43
61
116
103
58
45
135
137
46
38
82
5
55
12
121
112
124
62
95
76
84
78
77
132
7
90
47
8
136
102
100
24
33
54
89
139
145
91
26
66
148
67
39
23
94
133
4
35
57
149
11
141
151
93
113
53
15
144
123
79
21
146
34
30
156
130
13
128
22
28
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.19
10 -0.55
11 0.18
12 -0.18
13 0.3
16 -0.33
17 0.48
18 0.3
19 0.3
2 -0.19
21 -0.15
22 0.28
23 0.69
24 -0.15
25 0.54
26 -0.15
27 -0.15
28 0.08
29 0.09
3 -0.68
30 0.12
31 0.19
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.28
38 -0.15
39 -0.15
4 -0.57
40 -0.15
41 0.19
5 -0.57
53 0.27
56 0.15
57 0.15
58 0.15
59 0.37
6 -0.36
60 0.4
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
69 0.15
7 -0.66
70 0.15
71 0.15
8 -0.66
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 cation
1 9 donor
5 9 12 16 20 21 rings
6 20 21 24 26 27 28 rings
6 29 31 32 35 36 38 rings
6 30 33 34 39 40 41 rings
6 7 11 12 13 16 17 rings
6 8 11 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0396623100000001

> <PUBCHEM_MMFF94_ENERGY>
125.7321

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.225

> <PUBCHEM_SHAPE_FINGERPRINT>
10258939 38 15578617020591207876
11093857 5 18051151210654766049
11331351 85 18338514265712062094
11456790 92 18115876373024282803
12218070 45 18336825269411342665
12677640 9 18411974759130076984
13540713 5 18040726887589725916
13692114 37 18193845834329401033
14150022 121 18337944675997215992
14394314 77 17979353393687866586
14705955 166 18196625571681295840
15347590 135 18057326081348375729
15420108 30 18121214281730516282
15475509 84 18338518671915432184
19319366 153 17552344484691119496
20587220 46 14741654200771631082
21133410 38 17766552457687163813
21927370 108 17750216145949440282
22223350 30 18122316036127682970
22889206 1 17184745234633507016
23845131 108 18049998892129551805
4403749 210 18191863435986793496
4408954 87 18126858097471973233
4461854 278 17904783088783375377
6086070 43 17621040189268465703
6376802 137 18198600289874207125
653340 110 18339928117068375459
79837 15 18265891363345219459
86090 222 16312222852675552537
9658208 31 18053112726751245878
9896288 288 18410004404455003170

> <PUBCHEM_SHAPE_MULTIPOLES>
785.81
13.46
10.73
1.98
18.37
12.56
-0.25
-7.43
10.27
-23.21
3.54
0.32
1
-3.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1732.084

> <PUBCHEM_SHAPE_VOLUME>
423.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$