51371465
  -OEChem-05241323123D

 39 39  0     1  0  0  0  0  0999 V2000
   -0.9071    0.8427   -1.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -1.4981   -0.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    0.8431    0.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -0.2367   -0.3627 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5584   -0.1270    0.2321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5453   -0.1167   -0.9332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9979    0.3478    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606   -1.2757    1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710    0.1368   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    1.8621    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3351   -0.2083    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -2.6551    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -0.8052   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    1.3123    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726   -0.5716   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    1.5457    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757    0.6038    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    0.8261    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -1.2154   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406    0.2381   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826   -1.0774   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    0.0408    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081   -1.1389    1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336   -1.2510    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5332    0.0414   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3631   -1.2990    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1526    0.2006    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105    2.1897   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118    2.2814    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620    2.3195    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325   -2.7858   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -2.8882    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -3.4148    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    0.9986   -2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -1.7211   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    2.0638    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995    2.4669    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479   -2.2445   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7658    1.7031    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 34  1  0  0  0  0
  2 15  1  0  0  0  0
  2 38  1  0  0  0  0
  3 17  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
51371465

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
34
41
24
29
48
40
51
56
49
43
39
33
37
55
52
35
59
27
32
23
25
42
45
44
22
16
26
36
60
8
31
47
20
46
53
5
38
50
11
9
21
18
13
3
10
7
15
19
12
30
17
28
4
57
54
14
6
58
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
19 0.45
2 -0.53
20 0.45
3 -0.53
34 0.4
35 0.15
36 0.15
37 0.15
38 0.45
39 0.45
4 -0.91
5 0.5
6 0.42
7 0.5
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 2 donor
1 3 donor
1 4 cation
1 4 donor
3 7 10 11 hydrophobe
6 9 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
030FDDC900000002

> <PUBCHEM_MMFF94_ENERGY>
39.0879

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.68

> <PUBCHEM_SHAPE_FINGERPRINT>
12236239 1 16630807720437352052
12251169 10 18261391195228010877
12500047 106 18338797917714484506
12507560 18 18340209583270165466
12592029 89 17346606248598068415
12633257 1 18115571768877887112
13544592 145 18336834104364636558
13583140 156 17560516338681684443
13675066 3 18409173203464748849
14115302 16 18187378626945974182
15375358 24 18341895207863210282
16752209 62 16443612537472604061
18186145 218 18409445852294274237
192875 21 14692854691928166410
19422 9 13695582222197010684
200 152 17275103925132751755
20279233 1 18411423942395281274
20645477 56 18335983163784201497
20645477 70 17775291525953277438
20832881 197 17979648831097126802
21501502 16 17898574434441674372
23048698 100 16917353636533613818
23402539 116 18340761633340303287
23559900 14 18413674617027761682
265663 24 17989204837478532831
351380 180 18343301470624780881
5104073 3 18272935990284464051
57426455 114 18408040727667681155
59755656 215 18188210893372414671
69090 78 18411980291126588175
81228 2 17752766011544788787
8272917 22 17774731878439336014
9709674 26 18341899644290529607

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
9.12
1.88
1.1
2.63
0.65
-0.23
-1.58
1.33
0.32
0.44
0
-0.03
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.653

> <PUBCHEM_SHAPE_VOLUME>
193.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$